2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

C13H12BrFN2O2S — CID 66086293

IUPAC2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)c(F)cc2n1CC1CC1
InChIInChI=1S/C13H12BrFN2O2S/c14-8-3-10-11(4-9(8)15)17(5-7-1-2-7)13(16-10)20-6-12(18)19/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyOKKOHVAUUDGLST-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.52
Rot. Bonds5

About 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 66086293) has the molecular formula C13H12BrFN2O2S and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
PubChem CID66086293
Molecular FormulaC13H12BrFN2O2S
Molecular Weight359.22 g/mol
Exact Mass357.98
IUPAC Name2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Br)c(F)cc2n1CC1CC1
InChIInChI=1S/C13H12BrFN2O2S/c14-8-3-10-11(4-9(8)15)17(5-7-1-2-7)13(16-10)20-6-12(18)19/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyOKKOHVAUUDGLST-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66100974
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66088036
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62531701
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid (CID 66086293) is 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(Br)c(F)cc2n1CC1CC1.
What is the InChIKey of 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OKKOHVAUUDGLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O2S/c14-8-3-10-11(4-9(8)15)17(5-7-1-2-7)13(16-10)20-6-12(18)19/h3-4,7H,1-2,5-6H2,(H,18,19).
What are the key properties of 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 359.22 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 66086293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).