1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H12ClFN2O3S — CID 119258218

IUPAC1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H12ClFN2O3S/c16-10-3-1-9(2-4-10)12-18-11(7-23-12)13(20)19-6-5-15(17,8-19)14(21)22/h1-4,7H,5-6,8H2,(H,21,22)
InChIKeyJJNIVKVSWAMLLV-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.10
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258218) has the molecular formula C15H12ClFN2O3S and a molecular weight of 354.79 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258218
Molecular FormulaC15H12ClFN2O3S
Molecular Weight354.79 g/mol
Exact Mass354.02
IUPAC Name1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H12ClFN2O3S/c16-10-3-1-9(2-4-10)12-18-11(7-23-12)13(20)19-6-5-15(17,8-19)14(21)22/h1-4,7H,5-6,8H2,(H,21,22)
InChIKeyJJNIVKVSWAMLLV-UHFFFAOYSA-N
XLogP3.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258218) is 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1csc(-c2ccc(Cl)cc2)n1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is JJNIVKVSWAMLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O3S/c16-10-3-1-9(2-4-10)12-18-11(7-23-12)13(20)19-6-5-15(17,8-19)14(21)22/h1-4,7H,5-6,8H2,(H,21,22).
What are the key properties of 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 354.79 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).