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

C17H13N3O3S — CID 135523499

IUPAC4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C1/NC(=O)C(=Cc2cccnc2)S1
InChIInChI=1S/C17H13N3O3S/c1-10-4-5-12(16(22)23)8-13(10)19-17-20-15(21)14(24-17)7-11-3-2-6-18-9-11/h2-9H,1H3,(H,22,23)(H,19,20,21)
InChIKeyGSWAJJUQHQHUNE-UHFFFAOYSA-N
MW339.38 g/mol
LogP2.98
Rot. Bonds3

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

4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135523499) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135523499
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC Name4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C1/NC(=O)C(=Cc2cccnc2)S1
InChIInChI=1S/C17H13N3O3S/c1-10-4-5-12(16(22)23)8-13(10)19-17-20-15(21)14(24-17)7-11-3-2-6-18-9-11/h2-9H,1H3,(H,22,23)(H,19,20,21)
InChIKeyGSWAJJUQHQHUNE-UHFFFAOYSA-N
XLogP2.98
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.98
H-Bond Donors ≤ 52
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

3-[[5-[(3-bromophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483176
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
3-[[5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483260
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
3-[[(5Z)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135634697
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522733
(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481588
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930
2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135523499) is 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is Cc1ccc(C(=O)O)cc1/N=C1/NC(=O)C(=Cc2cccnc2)S1.
What is the InChIKey of 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is GSWAJJUQHQHUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-10-4-5-12(16(22)23)8-13(10)19-17-20-15(21)14(24-17)7-11-3-2-6-18-9-11/h2-9H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 339.38 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135523499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).