4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid

C11H9ClN2O4S — CID 43096493

IUPAC4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESO=C1NC(C(=O)Nc2cc(C(=O)O)ccc2Cl)CS1
InChIInChI=1S/C11H9ClN2O4S/c12-6-2-1-5(10(16)17)3-7(6)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyRMLJTWQSDSLRAH-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.80
Rot. Bonds3

About 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid

4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (PubChem CID 43096493) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
PubChem CID43096493
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESO=C1NC(C(=O)Nc2cc(C(=O)O)ccc2Cl)CS1
InChIInChI=1S/C11H9ClN2O4S/c12-6-2-1-5(10(16)17)3-7(6)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyRMLJTWQSDSLRAH-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 63190046
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-oxo-1,3-thiazolidine-4-carboxamide
CID 62915775
2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 61398506
4-chloro-3-[(2-methylcyclopropanecarbonyl)amino]benzoic acid
CID 24688502
2-fluoro-6-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 43442838
N-(5-amino-2-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43600078
2-[[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324081
4-chloro-3-[(3-methylpiperidine-2-carbonyl)amino]benzoic acid
CID 107067888
N-(4-bromo-2,5-difluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 107612421
4-chloro-3-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
CID 107175125
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793
4-chloro-3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]benzoic acid
CID 104772643

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (CID 43096493) is 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is O=C1NC(C(=O)Nc2cc(C(=O)O)ccc2Cl)CS1.
What is the InChIKey of 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The InChIKey is RMLJTWQSDSLRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c12-6-2-1-5(10(16)17)3-7(6)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid has a molecular weight of 300.72 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 43096493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).