2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

C24H22N2O5S2 — CID 2914104

IUPAC2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)
InChIKeyCOFMYJWNXSFLKQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.66
Rot. Bonds8

About 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 2914104) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
PubChem CID2914104
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O
InChIInChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)
InChIKeyCOFMYJWNXSFLKQ-UHFFFAOYSA-N
XLogP4.66
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]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 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 2914104) is 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O.
What is the InChIKey of 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The InChIKey is COFMYJWNXSFLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31).
What are the key properties of 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[4-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 2914104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).