1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H14ClFN2O3S — CID 119257964

IUPAC1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H14ClFN2O3S/c17-11-3-1-10(2-4-11)14-19-12(8-24-14)7-13(21)20-6-5-16(18,9-20)15(22)23/h1-4,8H,5-7,9H2,(H,22,23)
InChIKeyPHRFZBLRZWRPEX-UHFFFAOYSA-N
MW368.82 g/mol
LogP3.03
Rot. Bonds4

About 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119257964) has the molecular formula C16H14ClFN2O3S and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119257964
Molecular FormulaC16H14ClFN2O3S
Molecular Weight368.82 g/mol
Exact Mass368.04
IUPAC Name1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C16H14ClFN2O3S/c17-11-3-1-10(2-4-11)14-19-12(8-24-14)7-13(21)20-6-5-16(18,9-20)15(22)23/h1-4,8H,5-7,9H2,(H,22,23)
InChIKeyPHRFZBLRZWRPEX-UHFFFAOYSA-N
XLogP3.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119257964) is 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is PHRFZBLRZWRPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O3S/c17-11-3-1-10(2-4-11)14-19-12(8-24-14)7-13(21)20-6-5-16(18,9-20)15(22)23/h1-4,8H,5-7,9H2,(H,22,23).
What are the key properties of 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 368.82 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).