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3SH : Summary
Code ![](/pdbe/static/images/help.png)
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3SH
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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ethyl 2-[(3-chloro-4-methylphenyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C19 H17 Cl N2 O2 S
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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372.868 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
c1(cc(c(cc1)C)Cl)Nc2sc(C(OCC)=O)c(n2)c3ccccc3 |
SMILES
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CACTVS |
3.385 |
CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3 |
Canonical SMILES
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CACTVS |
3.385 |
CCOC(=O)c1sc(Nc2ccc(C)c(Cl)c2)nc1c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CCOC(=O)c1c(nc(s1)Nc2ccc(c(c2)Cl)C)c3ccccc3 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C19H17ClN2O2S/c1-3-24-18(23)17-16(13-7-5-4-6-8-13)22-19(25-17)21-14-10-9-12(2)15(20)11-14/h4-11H,3H2,1-2H3,(H,21,22) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CVZNJBZNWNMDTG-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (25 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2014-10-17
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Last modified at ![](/pdbe/static/images/help.png)
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2015-10-30
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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