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S0E : Summary
Code
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S0E
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One-letter code
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X
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Molecule name
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6-(trifluoromethyl)-1,3-benzothiazol-2-amine
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Systematic names
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Formula
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C8 H5 F3 N2 S
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Formal charge
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0
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Molecular weight
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218.199 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
FC(F)(F)c1ccc2nc(sc2c1)N |
SMILES
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CACTVS |
3.385 |
Nc1sc2cc(ccc2n1)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1C(F)(F)F)sc(n2)N |
Canonical SMILES
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CACTVS |
3.385 |
Nc1sc2cc(ccc2n1)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
c1cc2c(cc1C(F)(F)F)sc(n2)N |
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IUPAC InChI | InChI=1S/C8H5F3N2S/c9-8(10,11)4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13) |
IUPAC InChI key | WEDYEBJLWMPPOK-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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19 (14 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2013-11-06
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Last modified at
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2014-04-11
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Status
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Released
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Obsoleted
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Not Assigned
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