2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid

C13H14BrFN2O3S — CID 102699320

IUPAC2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)Cn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H14BrFN2O3S/c1-7(20-2)5-17-11-4-9(15)8(14)3-10(11)16-13(17)21-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyOQZJWMLHTCOGLR-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.15
Rot. Bonds6

About 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 102699320) has the molecular formula C13H14BrFN2O3S and a molecular weight of 377.24 g/mol. Its IUPAC name is 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID102699320
Molecular FormulaC13H14BrFN2O3S
Molecular Weight377.24 g/mol
Exact Mass375.99
IUPAC Name2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOC(C)Cn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C13H14BrFN2O3S/c1-7(20-2)5-17-11-4-9(15)8(14)3-10(11)16-13(17)21-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyOQZJWMLHTCOGLR-UHFFFAOYSA-N
XLogP3.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-[5-fluoro-1-(2-methoxypropyl)-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592601
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-[5-bromo-1-[2-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66088036
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
2-[6-bromo-3-(2-methoxypropyl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 102699336
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
2-[5-chloro-6-fluoro-1-(2-methoxy-2-oxoethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66111040
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 102699320) is 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid is COC(C)Cn1c(SCC(=O)O)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OQZJWMLHTCOGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3S/c1-7(20-2)5-17-11-4-9(15)8(14)3-10(11)16-13(17)21-6-12(18)19/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 377.24 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 102699320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).