3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C13H14ClFN2O3S — CID 63779765

IUPAC3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O3S/c1-7-17(11(6-21-7)12(18)19)13(20)16-5-8-2-3-10(15)9(14)4-8/h2-4,7,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyHEMOBCQZLDLQKW-UHFFFAOYSA-N
MW332.78 g/mol
LogP2.54
Rot. Bonds3

About 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63779765) has the molecular formula C13H14ClFN2O3S and a molecular weight of 332.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63779765
Molecular FormulaC13H14ClFN2O3S
Molecular Weight332.78 g/mol
Exact Mass332.04
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H14ClFN2O3S/c1-7-17(11(6-21-7)12(18)19)13(20)16-5-8-2-3-10(15)9(14)4-8/h2-4,7,11H,5-6H2,1H3,(H,16,20)(H,18,19)
InChIKeyHEMOBCQZLDLQKW-UHFFFAOYSA-N
XLogP2.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic 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 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63779765) is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HEMOBCQZLDLQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3S/c1-7-17(11(6-21-7)12(18)19)13(20)16-5-8-2-3-10(15)9(14)4-8/h2-4,7,11H,5-6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 332.78 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63779765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).