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5EE : Summary

Code

5EE

One-letter code

X

Molecule name

5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
OpenEye OEToolkits 1.5.0 N-[(5R)-5-[(3,4-dichlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide

Formula

C14 H10 Cl2 N2 O3 S4

Formal charge

0

Molecular weight

453.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NN1C(=O)C(SC1=S)Cc2ccc(Cl)c(Cl)c2)c3sccc3
SMILES CACTVS 3.341 Clc1ccc(C[CH]2SC(=S)N(N[S](=O)(=O)c3sccc3)C2=O)cc1Cl
SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)S(=O)(=O)NN2C(=O)C(SC2=S)Cc3ccc(c(c3)Cl)Cl
Canonical SMILES CACTVS 3.341 Clc1ccc(C[C@H]2SC(=S)N(N[S](=O)(=O)c3sccc3)C2=O)cc1Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(sc1)S(=O)(=O)NN2C(=O)[C@H](SC2=S)Cc3ccc(c(c3)Cl)Cl

IUPAC InChI

InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1

IUPAC InChI key

GAOOBYJHWAKZKU-LLVKDONJSA-N
5EE

wwPDB Information

Atom count

35 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-09-22

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned