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

C15H14N2O5S — CID 5049233

IUPAC4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N2O5S/c1-2-7-17-13(20)11(8-12(18)19)23-15(17)16-10-5-3-9(4-6-10)14(21)22/h2-6,11H,1,7-8H2,(H,18,19)(H,21,22)/b16-15-
InChIKeyHKHDAAILNKOLII-NXVVXOECSA-N
MW334.35 g/mol
LogP1.98
Rot. Bonds6

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

4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 5049233) has the molecular formula C15H14N2O5S and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID5049233
Molecular FormulaC15H14N2O5S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)C(CC(=O)O)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C15H14N2O5S/c1-2-7-17-13(20)11(8-12(18)19)23-15(17)16-10-5-3-9(4-6-10)14(21)22/h2-6,11H,1,7-8H2,(H,18,19)(H,21,22)/b16-15-
InChIKeyHKHDAAILNKOLII-NXVVXOECSA-N
XLogP1.98
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
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-(carboxymethyl)-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-((3-Allyl-4-oxo-1,3-thiazolidin-2-ylidene)amino)benzoic acid
CID 1354855
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
4-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052597
4-{2-[4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl]acetamido}benzoic acid
CID 3415760
(E)-4-((3-allyl-5-(3-methylbenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2841538
4-{[(2E)-5-{4-[(difluoromethyl)sulfanyl]benzyl}-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 2873792
4-{[(2Z)-5-[(3-chlorophenyl)methyl]-4-oxo-3-(prop-2-en-1-yl)-1,3-thiazolidin-2-ylidene]amino}benzoic acid
CID 6620610
4-[(3-Benzyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 1210288
(E)-4-((3-allyl-5-(2-chlorobenzyl)-4-oxothiazolidin-2-ylidene)amino)benzoic acid
CID 2856360
4-[3-Methyl-4-oxo-thiazolidin-(2E)-ylideneamino]-benzoic acid methyl ester
CID 3148582
4-[3-({(Benzylamino)[(4-fluorophenyl)imino]methyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoic acid
CID 3897376

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 5049233) is 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)C(CC(=O)O)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is HKHDAAILNKOLII-NXVVXOECSA-N. The full InChI is InChI=1S/C15H14N2O5S/c1-2-7-17-13(20)11(8-12(18)19)23-15(17)16-10-5-3-9(4-6-10)14(21)22/h2-6,11H,1,7-8H2,(H,18,19)(H,21,22)/b16-15-.
What are the key properties of 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 334.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(carboxymethyl)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 5049233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).