3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C24H17FN2O3S — CID 18846578

IUPAC3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC/C(=C1/S/C(=N\c2cccc(C(=O)O)c2)N(c2ccccc2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C24H17FN2O3S/c1-15(16-10-12-18(25)13-11-16)21-22(28)27(20-8-3-2-4-9-20)24(31-21)26-19-7-5-6-17(14-19)23(29)30/h2-14H,1H3,(H,29,30)/b21-15-,26-24-
InChIKeyVOQPFHCAOYMABQ-BNUIPMERSA-N
MW432.48 g/mol
LogP5.72
Rot. Bonds4

About 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846578) has the molecular formula C24H17FN2O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846578
Molecular FormulaC24H17FN2O3S
Molecular Weight432.48 g/mol
Exact Mass432.09
IUPAC Name3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC/C(=C1/S/C(=N\c2cccc(C(=O)O)c2)N(c2ccccc2)C1=O)c1ccc(F)cc1
InChIInChI=1S/C24H17FN2O3S/c1-15(16-10-12-18(25)13-11-16)21-22(28)27(20-8-3-2-4-9-20)24(31-21)26-19-7-5-6-17(14-19)23(29)30/h2-14H,1H3,(H,29,30)/b21-15-,26-24-
InChIKeyVOQPFHCAOYMABQ-BNUIPMERSA-N
XLogP5.72
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846579
3-[[(5Z)-5-[1-(3,4-dimethylphenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846580
3-[[(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846278
3-[[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846546
3-[[(5Z)-4-oxo-3-phenyl-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846573
3-[5-[(Z)-[3-(4-fluorophenyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 127029196
(2E,5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18846105
(2E,5Z)-5-[1-(4-bromophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18846111
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-[(3-chloro-4-pyridinyl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18844072
(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(4-methyl-1,3-thiazol-2-yl)imino]-3-phenyl-1,3-thiazolidin-4-one
CID 18845090
3-[2-[(Z)-(4-oxo-3-phenyl-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126097243
(2E,5Z)-5-[1-(4-hydroxyphenyl)ethylidene]-3-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845601

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846578) is 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C/C(=C1/S/C(=N\c2cccc(C(=O)O)c2)N(c2ccccc2)C1=O)c1ccc(F)cc1.
What is the InChIKey of 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is VOQPFHCAOYMABQ-BNUIPMERSA-N. The full InChI is InChI=1S/C24H17FN2O3S/c1-15(16-10-12-18(25)13-11-16)21-22(28)27(20-8-3-2-4-9-20)24(31-21)26-19-7-5-6-17(14-19)23(29)30/h2-14H,1H3,(H,29,30)/b21-15-,26-24-.
What are the key properties of 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[1-(4-fluorophenyl)ethylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).