4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

C16H13N3O3S3 — CID 6517406

IUPAC4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)SC2=S)cc1
InChIInChI=1S/C16H13N3O3S3/c1-11-5-7-13(8-6-11)25(21,22)18-19-15(20)14(24-16(19)23)10-12-4-2-3-9-17-12/h2-10,18H,1H3/b14-10-
InChIKeyQUQSVWJJJRJGLK-UVTDQMKNSA-N
MW391.50 g/mol
LogP2.48
Rot. Bonds4

About 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide

4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 6517406) has the molecular formula C16H13N3O3S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID6517406
Molecular FormulaC16H13N3O3S3
Molecular Weight391.50 g/mol
Exact Mass391.01
IUPAC Name4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)SC2=S)cc1
InChIInChI=1S/C16H13N3O3S3/c1-11-5-7-13(8-6-11)25(21,22)18-19-15(20)14(24-16(19)23)10-12-4-2-3-9-17-12/h2-10,18H,1H3/b14-10-
InChIKeyQUQSVWJJJRJGLK-UVTDQMKNSA-N
XLogP2.48
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.48
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)-4-oxo-5-(pyridin-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2029569
(Z)-5-(pyridin-2-ylmethylene)-2-thioxo-3-(m-tolyl)thiazolidin-4-one
CID 1887520
3-Benzyl-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1887428
4-Pyridinecarboxylic acid, 2-((4-methylphenyl)sulfonyl)hydrazide
CID 215239
(2Z,5Z)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 11092278
(2Z,5E)-3-ethyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one;4-methylbenzenesulfonate
CID 11813154
(NZ)-4-methyl-N-[(5Z)-4-oxo-5-[(E)-3-pyridin-2-ylprop-2-enylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135589793
3-(Phenylamino)-5-(3-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1955955
1-(4-methylphenyl)sulfonyl-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]piperidine-4-carboxamide
CID 9743837
4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 2042533
N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-thioxo-1,3-thiazolidin-3-yl]benzenesulfonamide
CID 6520001
2-(4-Methylsulfonylphenyl)-3-(pyridin-2-ylmethyl)-1,3-thiazolidin-4-one
CID 134131351

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 6517406) is 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccccn3)SC2=S)cc1.
What is the InChIKey of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is QUQSVWJJJRJGLK-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c1-11-5-7-13(8-6-11)25(21,22)18-19-15(20)14(24-16(19)23)10-12-4-2-3-9-17-12/h2-10,18H,1H3/b14-10-.
What are the key properties of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide has a molecular weight of 391.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 6517406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).