4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C22H22N2O4S — CID 1354899

IUPAC4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-3-13-24-20(25)19(14-15-5-11-18(12-6-15)28-4-2)29-22(24)23-17-9-7-16(8-10-17)21(26)27/h3,5-12,19H,1,4,13-14H2,2H3,(H,26,27)/b23-22-/t19-/m0/s1
InChIKeyPALDENOMWCZACN-ZABCRHKISA-N
MW410.50 g/mol
LogP4.14
Rot. Bonds8

About 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 1354899) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID1354899
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H22N2O4S/c1-3-13-24-20(25)19(14-15-5-11-18(12-6-15)28-4-2)29-22(24)23-17-9-7-16(8-10-17)21(26)27/h3,5-12,19H,1,4,13-14H2,2H3,(H,26,27)/b23-22-/t19-/m0/s1
InChIKeyPALDENOMWCZACN-ZABCRHKISA-N
XLogP4.14
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-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

4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 2875654
N-(4-ethoxyphenyl)-2-[(5R)-2-(4-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8715878
4-[[5-(2-acetyloxyethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824510
4-[[5-[2-(4-bromophenyl)-2-oxoethyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18824298
methyl 2-[[2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoate
CID 2936755
2-[2-(4-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 11836294
4-[[5-benzyl-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830390
4-[[3-benzyl-5-[(4-butylphenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18830374
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazinane-6-carboxamide
CID 5123263
2-[(5S)-2-(4-fluorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(4-propoxyphenyl)acetamide
CID 41140769
(2Z,5R)-2-[(Z)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[(4-ethoxyphenyl)methyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 42034110
(5R)-2-(4-fluorophenyl)imino-5-[2-(4-fluorophenyl)-2-oxoethyl]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 8002799

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 1354899) is 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)[C@H](Cc2ccc(OCC)cc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is PALDENOMWCZACN-ZABCRHKISA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-3-13-24-20(25)19(14-15-5-11-18(12-6-15)28-4-2)29-22(24)23-17-9-7-16(8-10-17)21(26)27/h3,5-12,19H,1,4,13-14H2,2H3,(H,26,27)/b23-22-/t19-/m0/s1.
What are the key properties of 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 1354899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).