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

C25H22N2O3S — CID 18830390

IUPAC4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\SC(Cc3ccccc3)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O3S/c28-23-22(17-19-9-5-2-6-10-19)31-25(26-21-13-11-20(12-14-21)24(29)30)27(23)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,29,30)/b26-25-
InChIKeyQIFOUFDXQGHKNU-QPLCGJKRSA-N
MW430.53 g/mol
LogP4.80
Rot. Bonds7

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

4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18830390) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18830390
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESO=C(O)c1ccc(/N=C2\SC(Cc3ccccc3)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H22N2O3S/c28-23-22(17-19-9-5-2-6-10-19)31-25(26-21-13-11-20(12-14-21)24(29)30)27(23)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,29,30)/b26-25-
InChIKeyQIFOUFDXQGHKNU-QPLCGJKRSA-N
XLogP4.80
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid with MolForge

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Related Compounds

4-[[5-[(2-methylphenyl)methyl]-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830391
4-[[2-[(5R)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 29011034
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374
4-[[2-[(5S)-2-(4-chlorophenyl)imino-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 98308143
4-[[2-[3-(2-hydroxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 17389021
4-[[2-[3-(4-hydroxybutyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3581859
4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 2875654
4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 1354899
(6S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazinane-6-carboxylic acid
CID 1212213
N-(4-nitrophenyl)-2-[(5S)-4-oxo-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 40732511
N-methyl-2-[(5S)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 28748359
N-ethyl-2-[(5R)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 7318828

Frequently Asked Questions

What is the IUPAC name of 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18830390) is 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is O=C(O)c1ccc(/N=C2\SC(Cc3ccccc3)C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is QIFOUFDXQGHKNU-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H22N2O3S/c28-23-22(17-19-9-5-2-6-10-19)31-25(26-21-13-11-20(12-14-21)24(29)30)27(23)16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,29,30)/b26-25-.
What are the key properties of 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 430.53 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18830390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).