(2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate

C12H12ClFN2O3S — CID 150583112

IUPAC(2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESNCC(=O)OC(=O)C1CSC(c2c(F)cccc2Cl)N1
InChIInChI=1S/C12H12ClFN2O3S/c13-6-2-1-3-7(14)10(6)11-16-8(5-20-11)12(18)19-9(17)4-15/h1-3,8,11,16H,4-5,15H2
InChIKeyIOGLIONYQPOXSS-UHFFFAOYSA-N
MW318.76 g/mol
LogP1.21
Rot. Bonds3

About (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate

(2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 150583112) has the molecular formula C12H12ClFN2O3S and a molecular weight of 318.76 g/mol. Its IUPAC name is (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID150583112
Molecular FormulaC12H12ClFN2O3S
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Name(2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESNCC(=O)OC(=O)C1CSC(c2c(F)cccc2Cl)N1
InChIInChI=1S/C12H12ClFN2O3S/c13-6-2-1-3-7(14)10(6)11-16-8(5-20-11)12(18)19-9(17)4-15/h1-3,8,11,16H,4-5,15H2
InChIKeyIOGLIONYQPOXSS-UHFFFAOYSA-N
XLogP1.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate 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-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate (CID 150583112) is (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate is NCC(=O)OC(=O)C1CSC(c2c(F)cccc2Cl)N1.
What is the InChIKey of (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is IOGLIONYQPOXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3S/c13-6-2-1-3-7(14)10(6)11-16-8(5-20-11)12(18)19-9(17)4-15/h1-3,8,11,16H,4-5,15H2.
What are the key properties of (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
(2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 2-(2-chloro-6-fluorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 150583112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).