N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C17H11N3O3S3 — CID 11682794

IUPACN-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H11N3O3S3/c18-11-13-8-6-12(7-9-13)10-15-16(21)20(17(24)25-15)19-26(22,23)14-4-2-1-3-5-14/h1-10,19H/b15-10-
InChIKeyYRYISTFZHCUCJS-GDNBJRDFSA-N
MW401.49 g/mol
LogP2.65
Rot. Bonds4

About N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 11682794) has the molecular formula C17H11N3O3S3 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID11682794
Molecular FormulaC17H11N3O3S3
Molecular Weight401.49 g/mol
Exact Mass401.00
IUPAC NameN-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H11N3O3S3/c18-11-13-8-6-12(7-9-13)10-15-16(21)20(17(24)25-15)19-26(22,23)14-4-2-1-3-5-14/h1-10,19H/b15-10-
InChIKeyYRYISTFZHCUCJS-GDNBJRDFSA-N
XLogP2.65
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 1958080
5-((2E)-2-Methyl-3-phenylprop-2-enylidene)-3-[(phenylsulfonyl)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 1998838
N-[(5Z)-5-(3-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2047964
4-methyl-N-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2048896
(Z)-4-methyl-N-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)benzenesulfonamide
CID 1368283
5-(2,4,5-Trifluorobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11611706
5-(4-Trifluoromethylbenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11626440
5-(3,4,5-Trifluorobenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11669161
N-[(5Z)-5-(3-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-4-methylbenzenesulfonamide
CID 6515345
(Z)-N-(5-(4-fluorobenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-4-methylbenzenesulfonamide
CID 1555968
5-(4-Cyanobenzylidene)-3-amino-4-oxo-2-thionothiazolidine
CID 11529046
5-(3,4-Dimethylbenzylidene)-3-(benzenesulfonylamino)-4-oxo-2-thionothiazolidine
CID 11582187

Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 11682794) is N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is N#Cc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is YRYISTFZHCUCJS-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H11N3O3S3/c18-11-13-8-6-12(7-9-13)10-15-16(21)20(17(24)25-15)19-26(22,23)14-4-2-1-3-5-14/h1-10,19H/b15-10-.
What are the key properties of N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 401.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-5-[(4-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 11682794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).