2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid

C13H13FN2O2S — CID 104570568

IUPAC2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2cc(F)ccc2n1C1CC1
InChIInChI=1S/C13H13FN2O2S/c14-8-1-4-11-10(5-8)15-12(6-19-7-13(17)18)16(11)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,17,18)
InChIKeyFFTYGRJSDHDLFA-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.83
Rot. Bonds5

About 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid

2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid (PubChem CID 104570568) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid
PubChem CID104570568
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1nc2cc(F)ccc2n1C1CC1
InChIInChI=1S/C13H13FN2O2S/c14-8-1-4-11-10(5-8)15-12(6-19-7-13(17)18)16(11)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,17,18)
InChIKeyFFTYGRJSDHDLFA-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)acetic acid
CID 55067796
2-(chloromethyl)-1-cyclopentyl-5-fluorobenzimidazole
CID 43660216
2-(chloromethyl)-1-cyclohexyl-5-fluorobenzimidazole
CID 43660251
4-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methyl]aniline
CID 60785645
N-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methyl]cyclopentanamine
CID 60836872
4-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 60784546
4-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-3-methylbutanoic acid
CID 62932786
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)propanoic acid
CID 60784983
5-(1-cyclopropyl-5-fluorobenzimidazol-2-yl)oxolane-2-carboxylic acid
CID 102689586
3-(1-cyclopropyl-6-fluorobenzimidazol-2-yl)-1,1,1-trifluoropropan-2-one
CID 79873001
1-cyclopropyl-2-(2,2-dimethylpropyl)benzimidazole-5-carboxylic acid
CID 82488600
4-(5-bromo-1-cyclopropylbenzimidazol-2-yl)butanoic acid
CID 60784268

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid?
The IUPAC name of 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid (CID 104570568) is 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid?
The canonical SMILES for 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid is O=C(O)CSCc1nc2cc(F)ccc2n1C1CC1.
What is the InChIKey of 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid?
The InChIKey is FFTYGRJSDHDLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-8-1-4-11-10(5-8)15-12(6-19-7-13(17)18)16(11)9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,17,18).
What are the key properties of 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid?
2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid has a molecular weight of 280.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methylsulfanyl]acetic acid is sourced from PubChem (CID 104570568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).