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

C12H12ClFN2O3S — CID 62531917

IUPAC3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O3S/c13-8-3-7(1-2-9(8)14)4-15-12(19)16-6-20-5-10(16)11(17)18/h1-3,10H,4-6H2,(H,15,19)(H,17,18)
InChIKeyAXADTBPKJGKYLE-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.15
Rot. Bonds3

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

3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 62531917) has the molecular formula C12H12ClFN2O3S and a molecular weight of 318.76 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID62531917
Molecular FormulaC12H12ClFN2O3S
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H12ClFN2O3S/c13-8-3-7(1-2-9(8)14)4-15-12(19)16-6-20-5-10(16)11(17)18/h1-3,10H,4-6H2,(H,15,19)(H,17,18)
InChIKeyAXADTBPKJGKYLE-UHFFFAOYSA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 62531917) is 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AXADTBPKJGKYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O3S/c13-8-3-7(1-2-9(8)14)4-15-12(19)16-6-20-5-10(16)11(17)18/h1-3,10H,4-6H2,(H,15,19)(H,17,18).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 318.76 g/mol, XLogP of 2.15, 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]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 62531917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).