(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C16H13N3O3S2 — CID 135700428

IUPAC(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/NC(=O)C(=Cc3cccnc3)S2)cc1
InChIInChI=1S/C16H13N3O3S2/c1-11-4-6-13(7-5-11)24(21,22)19-16-18-15(20)14(23-16)9-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19,20)
InChIKeySITNFBGFTPVPDJ-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.34
Rot. Bonds3

About (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 135700428) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID135700428
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C2/NC(=O)C(=Cc3cccnc3)S2)cc1
InChIInChI=1S/C16H13N3O3S2/c1-11-4-6-13(7-5-11)24(21,22)19-16-18-15(20)14(23-16)9-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19,20)
InChIKeySITNFBGFTPVPDJ-UHFFFAOYSA-N
XLogP2.34
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135440758
(NZ)-N-[(5E)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135521408
(NZ)-4-methyl-N-[4-oxo-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135659588
N-(5-benzylidene-4-oxo-1,3-thiazolidin-2-ylidene)-4-methylbenzenesulfonamide
CID 135408126
(NE)-4-methyl-N-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 171982869
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481588
2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279
(NZ)-4-methyl-N-[(5Z)-5-[(5-nitrothiophen-2-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135950141
2-naphthalen-1-ylimino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135523457
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 135700428) is (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C2/NC(=O)C(=Cc3cccnc3)S2)cc1.
What is the InChIKey of (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is SITNFBGFTPVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-11-4-6-13(7-5-11)24(21,22)19-16-18-15(20)14(23-16)9-12-3-2-8-17-10-12/h2-10H,1H3,(H,18,19,20).
What are the key properties of (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
(NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 359.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-methyl-N-[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 135700428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).