3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C14H13FN2O3S2 — CID 119258112

IUPAC3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H13FN2O3S2/c15-14(13(19)20)3-4-17(8-14)11(18)6-9-7-22-12(16-9)10-2-1-5-21-10/h1-2,5,7H,3-4,6,8H2,(H,19,20)
InChIKeyVYQZJDISMTXNEY-UHFFFAOYSA-N
MW340.40 g/mol
LogP2.44
Rot. Bonds4

About 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258112) has the molecular formula C14H13FN2O3S2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119258112
Molecular FormulaC14H13FN2O3S2
Molecular Weight340.40 g/mol
Exact Mass340.04
IUPAC Name3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Cc1csc(-c2cccs2)n1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H13FN2O3S2/c15-14(13(19)20)3-4-17(8-14)11(18)6-9-7-22-12(16-9)10-2-1-5-21-10/h1-2,5,7H,3-4,6,8H2,(H,19,20)
InChIKeyVYQZJDISMTXNEY-UHFFFAOYSA-N
XLogP2.44
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.44
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-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119258112) is 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is O=C(Cc1csc(-c2cccs2)n1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VYQZJDISMTXNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S2/c15-14(13(19)20)3-4-17(8-14)11(18)6-9-7-22-12(16-9)10-2-1-5-21-10/h1-2,5,7H,3-4,6,8H2,(H,19,20).
What are the key properties of 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).