2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C13H15BrN2O3S — CID 43661278

IUPAC2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3S/c1-8(6-19-2)16-11-4-3-9(14)5-10(11)15-13(16)20-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyOZMOEVWKIRBALF-UHFFFAOYSA-N
MW359.25 g/mol
LogP3.18
Rot. Bonds6

About 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43661278) has the molecular formula C13H15BrN2O3S and a molecular weight of 359.25 g/mol. Its IUPAC name is 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43661278
Molecular FormulaC13H15BrN2O3S
Molecular Weight359.25 g/mol
Exact Mass358.00
IUPAC Name2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCOCC(C)n1c(SCC(=O)O)nc2cc(Br)ccc21
InChIInChI=1S/C13H15BrN2O3S/c1-8(6-19-2)16-11-4-3-9(14)5-10(11)15-13(16)20-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyOZMOEVWKIRBALF-UHFFFAOYSA-N
XLogP3.18
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 65347300
2-[6-bromo-3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 79306116
2-[6-fluoro-5-iodo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 66099794
5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-amine
CID 43661479
2-[3-(1-methoxypropan-2-yl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81138146
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
2-(1-butan-2-yl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 43659654
2-[1-[1-(dimethylamino)propan-2-yl]-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 82940267
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[1-(1-methoxy-3-methylbutan-2-yl)imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79274594
2-[5-bromo-1-(3-fluoropropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 114267011
2-[6-chloro-1-(1-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115470290

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 43661278) is 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is COCC(C)n1c(SCC(=O)O)nc2cc(Br)ccc21.
What is the InChIKey of 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is OZMOEVWKIRBALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3S/c1-8(6-19-2)16-11-4-3-9(14)5-10(11)15-13(16)20-7-12(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 359.25 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(1-methoxypropan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43661278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).