3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C13H11FN2O3S2 — CID 119258280

IUPAC3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(-c2cccs2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H11FN2O3S2/c14-13(12(18)19)3-4-16(7-13)11(17)8-6-21-10(15-8)9-2-1-5-20-9/h1-2,5-6H,3-4,7H2,(H,18,19)
InChIKeySTFXGVZBFWEGNF-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.51
Rot. Bonds3

About 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258280) has the molecular formula C13H11FN2O3S2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID119258280
Molecular FormulaC13H11FN2O3S2
Molecular Weight326.37 g/mol
Exact Mass326.02
IUPAC Name3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1csc(-c2cccs2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H11FN2O3S2/c14-13(12(18)19)3-4-16(7-13)11(17)8-6-21-10(15-8)9-2-1-5-20-9/h1-2,5-6H,3-4,7H2,(H,18,19)
InChIKeySTFXGVZBFWEGNF-UHFFFAOYSA-N
XLogP2.51
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 119258280) is 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(c1csc(-c2cccs2)n1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is STFXGVZBFWEGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3S2/c14-13(12(18)19)3-4-16(7-13)11(17)8-6-21-10(15-8)9-2-1-5-20-9/h1-2,5-6H,3-4,7H2,(H,18,19).
What are the key properties of 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).