2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid

C13H12FN3O3S — CID 106188712

IUPAC2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(F)cc2n1C1CNC(=O)C1
InChIInChI=1S/C13H12FN3O3S/c14-7-1-2-9-10(3-7)17(8-4-11(18)15-5-8)13(16-9)21-6-12(19)20/h1-3,8H,4-6H2,(H,15,18)(H,19,20)
InChIKeyUKYABGQDBWLVPS-UHFFFAOYSA-N
MW309.32 g/mol
LogP1.41
Rot. Bonds4

About 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106188712) has the molecular formula C13H12FN3O3S and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106188712
Molecular FormulaC13H12FN3O3S
Molecular Weight309.32 g/mol
Exact Mass309.06
IUPAC Name2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccc(F)cc2n1C1CNC(=O)C1
InChIInChI=1S/C13H12FN3O3S/c14-7-1-2-9-10(3-7)17(8-4-11(18)15-5-8)13(16-9)21-6-12(19)20/h1-3,8H,4-6H2,(H,15,18)(H,19,20)
InChIKeyUKYABGQDBWLVPS-UHFFFAOYSA-N
XLogP1.41
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 106188712) is 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2ccc(F)cc2n1C1CNC(=O)C1.
What is the InChIKey of 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is UKYABGQDBWLVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3S/c14-7-1-2-9-10(3-7)17(8-4-11(18)15-5-8)13(16-9)21-6-12(19)20/h1-3,8H,4-6H2,(H,15,18)(H,19,20).
What are the key properties of 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 309.32 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-1-(5-oxopyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106188712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).