4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C18H13NO4S — CID 18864296

IUPAC4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c20-16-15(10-12-4-2-1-3-5-12)24-18(23)19(16)11-13-6-8-14(9-7-13)17(21)22/h1-10H,11H2,(H,21,22)/b15-10-
InChIKeyUAWKUWALQWIRLT-GDNBJRDFSA-N
MW339.37 g/mol
LogP3.62
Rot. Bonds4

About 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 18864296) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID18864296
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c20-16-15(10-12-4-2-1-3-5-12)24-18(23)19(16)11-13-6-8-14(9-7-13)17(21)22/h1-10H,11H2,(H,21,22)/b15-10-
InChIKeyUAWKUWALQWIRLT-GDNBJRDFSA-N
XLogP3.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]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

(+/-)(2S,5S)-3-(4-(4-Carboxyphenyl)butyl)-2-heptyl-4-oxo-5-thiazolidine
CID 449532
4-[(Z)-[4-oxo-2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 44561595
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
3-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2793381
4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
4-[(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 3235649
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 747553
4-(pyrrolidin-1-ylmethyl)benzoic Acid
CID 1092976
4-[(2,4-Dioxo-1,3-thiazolidin-3-yl)methyl]benzoic acid
CID 2049608
4-((2-Oxopyrrolidin-1-yl)methyl)benzoic acid
CID 4962200
4-((2,5-Dioxopyrrolidin-1-yl)methyl)benzoic acid
CID 16226831

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 18864296) is 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is UAWKUWALQWIRLT-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13NO4S/c20-16-15(10-12-4-2-1-3-5-12)24-18(23)19(16)11-13-6-8-14(9-7-13)17(21)22/h1-10H,11H2,(H,21,22)/b15-10-.
What are the key properties of 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 339.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 18864296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).