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

C16H13N3O3S3 — CID 2042533

IUPAC4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
InChIInChI=1S/C16H13N3O3S3/c1-11-4-6-13(7-5-11)25(21,22)18-19-15(20)14(24-16(19)23)9-12-3-2-8-17-10-12/h2-10,18H,1H3/b14-9-
InChIKeyACRYOSHVBPNPTB-ZROIWOOFSA-N
MW391.50 g/mol
LogP2.48
Rot. Bonds4

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

4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (PubChem CID 2042533) 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-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
PubChem CID2042533
Molecular FormulaC16H13N3O3S3
Molecular Weight391.50 g/mol
Exact Mass391.01
IUPAC Name4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1
InChIInChI=1S/C16H13N3O3S3/c1-11-4-6-13(7-5-11)25(21,22)18-19-15(20)14(24-16(19)23)9-12-3-2-8-17-10-12/h2-10,18H,1H3/b14-9-
InChIKeyACRYOSHVBPNPTB-ZROIWOOFSA-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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide (CID 2042533) is 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3cccnc3)SC2=S)cc1.
What is the InChIKey of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
The InChIKey is ACRYOSHVBPNPTB-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H13N3O3S3/c1-11-4-6-13(7-5-11)25(21,22)18-19-15(20)14(24-16(19)23)9-12-3-2-8-17-10-12/h2-10,18H,1H3/b14-9-.
What are the key properties of 4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide?
4-methyl-N-[(5Z)-4-oxo-5-(pyridin-3-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-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 2042533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).