4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C17H13N3O3S — CID 27408682

IUPAC4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccccn2)S/C1=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13N3O3S/c1-20-15(21)14(10-13-4-2-3-9-18-13)24-17(20)19-12-7-5-11(6-8-12)16(22)23/h2-10H,1H3,(H,22,23)/b14-10-,19-17+
InChIKeyYXUZVMLGVSONNS-MJBRBLHISA-N
MW339.38 g/mol
LogP3.01
Rot. Bonds3

About 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 27408682) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID27408682
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccccn2)S/C1=N/c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H13N3O3S/c1-20-15(21)14(10-13-4-2-3-9-18-13)24-17(20)19-12-7-5-11(6-8-12)16(22)23/h2-10H,1H3,(H,22,23)/b14-10-,19-17+
InChIKeyYXUZVMLGVSONNS-MJBRBLHISA-N
XLogP3.01
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.01
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'}

Analyze 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18841767
4-[[3-methyl-5-[[4-(4-methylphenyl)thiophen-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 123214655
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
4-[(Z)-[2-(4-carboxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenolate
CID 54680128
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
4-[[(5Z)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6207875
4-[[5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772201
4-[[(5E)-3-methyl-5-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062904
4-[[5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764731
4-[[2-[[2-(4-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 73372402
4-[[(5Z)-3-methyl-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208666
4-[[3-methyl-4-oxo-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3376800

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 27408682) is 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2ccccn2)S/C1=N/c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is YXUZVMLGVSONNS-MJBRBLHISA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-20-15(21)14(10-13-4-2-3-9-18-13)24-17(20)19-12-7-5-11(6-8-12)16(22)23/h2-10H,1H3,(H,22,23)/b14-10-,19-17+.
What are the key properties of 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 339.38 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 27408682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).