4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

C22H21N3O5S — CID 1498403

IUPAC4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1OC
InChIInChI=1S/C22H21N3O5S/c1-3-12-25-20(27)18(31-22(25)24-16-6-4-5-7-17(16)30-2)13-19(26)23-15-10-8-14(9-11-15)21(28)29/h3-11,18H,1,12-13H2,2H3,(H,23,26)(H,28,29)/b24-22-/t18-/m0/s1
InChIKeyYPBNPBKTGTZGGE-LWVPEANGSA-N
MW439.49 g/mol
LogP3.54
Rot. Bonds8

About 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid

4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (PubChem CID 1498403) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
PubChem CID1498403
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
SMILESC=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1OC
InChIInChI=1S/C22H21N3O5S/c1-3-12-25-20(27)18(31-22(25)24-16-6-4-5-7-17(16)30-2)13-19(26)23-15-10-8-14(9-11-15)21(28)29/h3-11,18H,1,12-13H2,2H3,(H,23,26)(H,28,29)/b24-22-/t18-/m0/s1
InChIKeyYPBNPBKTGTZGGE-LWVPEANGSA-N
XLogP3.54
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]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-[[2-[2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 3136254
N-(4-methoxyphenyl)-2-(2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 5263516
N-(4-acetylphenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990608
N-(4-fluorophenyl)-2-(2-naphthalen-1-ylimino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 18824511
N-(3-methoxyphenyl)-2-[(5S)-2-(2-methylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 8716092
2-[[(5S)-5-(2-anilino-2-oxoethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 7025639
N-(4-fluorophenyl)-2-(4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl)acetamide
CID 42990606
N-(3,4-dimethoxyphenyl)-2-[2-(2,6-dimethylphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 42994073
N-(4-fluorophenyl)-2-[(5R)-2-(2-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 1280340
2-[(5S)-2-(2-ethoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-(2-methylphenyl)acetamide
CID 8715992
4-[[2-[2-(4-chloro-2,5-dimethoxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 4220523
2-[(5R)-2-(2,4-dichlorophenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 1299590

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid (CID 1498403) is 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccccc1OC.
What is the InChIKey of 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
The InChIKey is YPBNPBKTGTZGGE-LWVPEANGSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-3-12-25-20(27)18(31-22(25)24-16-6-4-5-7-17(16)30-2)13-19(26)23-15-10-8-14(9-11-15)21(28)29/h3-11,18H,1,12-13H2,2H3,(H,23,26)(H,28,29)/b24-22-/t18-/m0/s1.
What are the key properties of 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid?
4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid has a molecular weight of 439.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(5S)-2-(2-methoxyphenyl)imino-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 1498403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).