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

C11H9ClN2O4S — CID 61398506

IUPAC2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESO=C1NC(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CS1
InChIInChI=1S/C11H9ClN2O4S/c12-7-3-5(1-2-6(7)10(16)17)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyGNYYGSYEJFFXKO-UHFFFAOYSA-N
MW300.72 g/mol
LogP1.80
Rot. Bonds3

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

2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (PubChem CID 61398506) has the molecular formula C11H9ClN2O4S and a molecular weight of 300.72 g/mol. Its IUPAC name is 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
PubChem CID61398506
Molecular FormulaC11H9ClN2O4S
Molecular Weight300.72 g/mol
Exact Mass300.00
IUPAC Name2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
SMILESO=C1NC(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CS1
InChIInChI=1S/C11H9ClN2O4S/c12-7-3-5(1-2-6(7)10(16)17)13-9(15)8-4-19-11(18)14-8/h1-3,8H,4H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyGNYYGSYEJFFXKO-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

N-(3,5-dichloro-4-hydroxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 82885183
4-chloro-3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 43096493
N-(4-bromo-3-fluorophenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 65429945
N-(3-bromo-4-methylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 63334680
2-methyl-2-[4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]propanoic acid
CID 80549468
2-[3-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]phenyl]acetic acid
CID 65346582
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462421
N-(3-amino-4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 43599815
N-(3-ethynylphenyl)-2-oxo-1,3-thiazolidine-4-carboxamide
CID 60864784
2-oxo-N-(1,2,3,4-tetrahydroquinolin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 63283396
2-oxo-N-(3-sulfamoylphenyl)-1,3-thiazolidine-4-carboxamide
CID 61131241
3-fluoro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid
CID 63190046

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid (CID 61398506) is 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is O=C1NC(C(=O)Nc2ccc(C(=O)O)c(Cl)c2)CS1.
What is the InChIKey of 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
The InChIKey is GNYYGSYEJFFXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O4S/c12-7-3-5(1-2-6(7)10(16)17)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 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid?
2-chloro-4-[(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 2-chloro-4-[(2-oxo-1,3-thiazolidine-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61398506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).