4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

C24H18N2O3S — CID 5018189

IUPAC4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H18N2O3S/c27-22-21(15-17-11-13-19(14-12-17)23(28)29)30-24(25-20-9-5-2-6-10-20)26(22)16-18-7-3-1-4-8-18/h1-15H,16H2,(H,28,29)/b21-15?,25-24-
InChIKeyGVEIWKXPTYLZIL-VJBXAFSOSA-N
MW414.49 g/mol
LogP5.19
Rot. Bonds5

About 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid

4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (PubChem CID 5018189) has the molecular formula C24H18N2O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
PubChem CID5018189
Molecular FormulaC24H18N2O3S
Molecular Weight414.49 g/mol
Exact Mass414.10
IUPAC Name4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
SMILESO=C(O)c1ccc(C=C2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H18N2O3S/c27-22-21(15-17-11-13-19(14-12-17)23(28)29)30-24(25-20-9-5-2-6-10-20)26(22)16-18-7-3-1-4-8-18/h1-15H,16H2,(H,28,29)/b21-15?,25-24-
InChIKeyGVEIWKXPTYLZIL-VJBXAFSOSA-N
XLogP5.19
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.19
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'}

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Related Compounds

4-[(E)-[2-(4-methylphenyl)imino-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6373327
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
4-[[(5Z)-5-(naphthalen-2-ylmethylidene)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 57408660
3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 98634099
4-[[5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 4240642
4-[[5-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 3948441
(5Z)-3-benzyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 1238642
4-[[(5E)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-4-oxo-2-phenylimino-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 50857955
(5E)-3-benzyl-5-[(2-chlorophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290213
4-[(Z)-[3-[(2R)-butan-2-yl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 5455905
4-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431586
4-[[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 3971998

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The IUPAC name of 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid (CID 5018189) is 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The canonical SMILES for 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is O=C(O)c1ccc(C=C2S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
The InChIKey is GVEIWKXPTYLZIL-VJBXAFSOSA-N. The full InChI is InChI=1S/C24H18N2O3S/c27-22-21(15-17-11-13-19(14-12-17)23(28)29)30-24(25-20-9-5-2-6-10-20)26(22)16-18-7-3-1-4-8-18/h1-15H,16H2,(H,28,29)/b21-15?,25-24-.
What are the key properties of 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid?
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid has a molecular weight of 414.49 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid is sourced from PubChem (CID 5018189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).