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

C17H13N3O3S — CID 18841767

IUPAC4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N/c1ccccn1
InChIInChI=1S/C17H13N3O3S/c1-20-15(21)13(10-11-5-7-12(8-6-11)16(22)23)24-17(20)19-14-4-2-3-9-18-14/h2-10H,1H3,(H,22,23)/b13-10-,19-17+
InChIKeyWJOGJDXQOVAONM-ZJQFFYPKSA-N
MW339.38 g/mol
LogP3.01
Rot. Bonds3

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

4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 18841767) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID18841767
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N/c1ccccn1
InChIInChI=1S/C17H13N3O3S/c1-20-15(21)13(10-11-5-7-12(8-6-11)16(22)23)24-17(20)19-14-4-2-3-9-18-14/h2-10H,1H3,(H,22,23)/b13-10-,19-17+
InChIKeyWJOGJDXQOVAONM-ZJQFFYPKSA-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'}

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Related Compounds

4-[[(5Z)-3-methyl-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27408682
(2E,5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841781
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18843723
(2E,5Z)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841758
(2E,5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841730
4-[[(5Z)-5-[[4-(carboxymethoxy)phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208090
(2E,5Z)-3-phenyl-2-pyridin-2-ylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842113
4-[[(5E)-3-methyl-4-oxo-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124654025
2-[[(5Z)-5-[(4-carboxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27432776
(2E,5Z)-3-methyl-5-[(2-nitrophenyl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841792
(2E,5Z)-5-[(2,4-dichlorophenyl)methylidene]-3-methyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18841775
4-[[5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764731

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 18841767) is 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N/c1ccccn1.
What is the InChIKey of 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is WJOGJDXQOVAONM-ZJQFFYPKSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-20-15(21)13(10-11-5-7-12(8-6-11)16(22)23)24-17(20)19-14-4-2-3-9-18-14/h2-10H,1H3,(H,22,23)/b13-10-,19-17+.
What are the key properties of 4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]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-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 18841767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).