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

C22H22N2O4S — CID 2875654

IUPAC4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(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-
InChIKeyPALDENOMWCZACN-FCQUAONHSA-N
MW410.50 g/mol
LogP4.14
Rot. Bonds8

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

4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 2875654) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID2875654
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(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-
InChIKeyPALDENOMWCZACN-FCQUAONHSA-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-[[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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 2875654) is 4-[[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-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(Cc2ccc(OCC)cc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is PALDENOMWCZACN-FCQUAONHSA-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-.
What are the key properties of 4-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[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-[[5-[(4-ethoxyphenyl)methyl]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 2875654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).