1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C13H10ClFN2O3S2 — CID 119258565

IUPAC1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(-c2ccc(Cl)s2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H10ClFN2O3S2/c14-9-2-1-8(22-9)10-16-7(5-21-10)11(18)17-4-3-13(15,6-17)12(19)20/h1-2,5H,3-4,6H2,(H,19,20)
InChIKeyOIADGMWPOYNNCV-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.16
Rot. Bonds3

About 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258565) has the molecular formula C13H10ClFN2O3S2 and a molecular weight of 360.82 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258565
Molecular FormulaC13H10ClFN2O3S2
Molecular Weight360.82 g/mol
Exact Mass359.98
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(-c2ccc(Cl)s2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H10ClFN2O3S2/c14-9-2-1-8(22-9)10-16-7(5-21-10)11(18)17-4-3-13(15,6-17)12(19)20/h1-2,5H,3-4,6H2,(H,19,20)
InChIKeyOIADGMWPOYNNCV-UHFFFAOYSA-N
XLogP3.16
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258565) is 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1csc(-c2ccc(Cl)s2)n1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is OIADGMWPOYNNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S2/c14-9-2-1-8(22-9)10-16-7(5-21-10)11(18)17-4-3-13(15,6-17)12(19)20/h1-2,5H,3-4,6H2,(H,19,20).
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 360.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).