2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid

C19H13ClN2O7S — CID 43863974

IUPAC2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
SMILESO=C(CC1SC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C19H13ClN2O7S/c20-10-2-4-11(5-3-10)22-16(24)14(30-19(22)29)8-15(23)21-13-7-9(17(25)26)1-6-12(13)18(27)28/h1-7,14H,8H2,(H,21,23)(H,25,26)(H,27,28)
InChIKeyVYCUJDREZFRFGS-UHFFFAOYSA-N
MW448.84 g/mol
LogP3.33
Rot. Bonds6

About 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid

2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid (PubChem CID 43863974) has the molecular formula C19H13ClN2O7S and a molecular weight of 448.84 g/mol. Its IUPAC name is 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid.

Molecular Properties

Compound Name2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
PubChem CID43863974
Molecular FormulaC19H13ClN2O7S
Molecular Weight448.84 g/mol
Exact Mass448.01
IUPAC Name2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
SMILESO=C(CC1SC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C19H13ClN2O7S/c20-10-2-4-11(5-3-10)22-16(24)14(30-19(22)29)8-15(23)21-13-7-9(17(25)26)1-6-12(13)18(27)28/h1-7,14H,8H2,(H,21,23)(H,25,26)(H,27,28)
InChIKeyVYCUJDREZFRFGS-UHFFFAOYSA-N
XLogP3.33
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.84
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_D(3)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic 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

2-[[2-[3-(4-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid
CID 43863998
2-[(5S)-3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetic acid
CID 51859703
2-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863921
4-[[2-[3-(4-fluorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-2-hydroxybenzoic acid
CID 43863951
2-hydroxy-4-[[2-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863717
5-[[2-[3-(4-ethoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzene-1,3-dicarboxylic acid
CID 43863826
N-(2-hydroxy-5-methylphenyl)-2-[3-(4-hydroxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetamide
CID 43864102
2-[[2-[3-(2,5-dimethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863799
2-hydroxy-5-[[2-[3-(4-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863925
5-hydroxy-2-[[2-[3-(3-methoxyphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 43863900
4-chloro-3-[[2-[(5R)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetyl]amino]benzoic acid
CID 93020289
2-[[2-[3-(2-ethylphenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]-5-hydroxybenzoic acid
CID 43864016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
The IUPAC name of 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid (CID 43863974) is 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid.
What is the SMILES notation for 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
The canonical SMILES for 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid is O=C(CC1SC(=O)N(c2ccc(Cl)cc2)C1=O)Nc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
The InChIKey is VYCUJDREZFRFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O7S/c20-10-2-4-11(5-3-10)22-16(24)14(30-19(22)29)8-15(23)21-13-7-9(17(25)26)1-6-12(13)18(27)28/h1-7,14H,8H2,(H,21,23)(H,25,26)(H,27,28).
What are the key properties of 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid?
2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid has a molecular weight of 448.84 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]amino]terephthalic acid is sourced from PubChem (CID 43863974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).