4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid

C25H22N4O3S — CID 134135028

IUPAC4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cc4)c3)C(=O)N2C)cc1
InChIInChI=1S/C25H22N4O3S/c1-3-16-4-8-20(9-5-16)28-25-29(2)23(30)21(33-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)24(31)32/h4-15H,3H2,1-2H3,(H,26,27)(H,31,32)/b21-14-,28-25+
InChIKeyKSWDUVDWZMIXGY-KAOCIJRYSA-N
MW458.54 g/mol
LogP5.32
Rot. Bonds6

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

4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid (PubChem CID 134135028) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid
PubChem CID134135028
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid
SMILESCCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cc4)c3)C(=O)N2C)cc1
InChIInChI=1S/C25H22N4O3S/c1-3-16-4-8-20(9-5-16)28-25-29(2)23(30)21(33-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)24(31)32/h4-15H,3H2,1-2H3,(H,26,27)(H,31,32)/b21-14-,28-25+
InChIKeyKSWDUVDWZMIXGY-KAOCIJRYSA-N
XLogP5.32
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid?
The IUPAC name of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid (CID 134135028) is 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid is CCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(C(=O)O)cc4)c3)C(=O)N2C)cc1.
What is the InChIKey of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid?
The InChIKey is KSWDUVDWZMIXGY-KAOCIJRYSA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-3-16-4-8-20(9-5-16)28-25-29(2)23(30)21(33-25)14-17-12-13-26-22(15-17)27-19-10-6-18(7-11-19)24(31)32/h4-15H,3H2,1-2H3,(H,26,27)(H,31,32)/b21-14-,28-25+.
What are the key properties of 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid?
4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(Z)-[2-(4-ethylphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 134135028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).