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

C14H14BrFN2O2S — CID 116737979

IUPAC2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCC1CC1Cn1c(SCC(=O)O)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H14BrFN2O2S/c1-7-2-8(7)5-18-12-3-9(15)10(16)4-11(12)17-14(18)21-6-13(19)20/h3-4,7-8H,2,5-6H2,1H3,(H,19,20)
InChIKeyPLQFDEVMZTYYPQ-UHFFFAOYSA-N
MW373.25 g/mol
LogP3.77
Rot. Bonds5

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

2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 116737979) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID116737979
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCC1CC1Cn1c(SCC(=O)O)nc2cc(F)c(Br)cc21
InChIInChI=1S/C14H14BrFN2O2S/c1-7-2-8(7)5-18-12-3-9(15)10(16)4-11(12)17-14(18)21-6-13(19)20/h3-4,7-8H,2,5-6H2,1H3,(H,19,20)
InChIKeyPLQFDEVMZTYYPQ-UHFFFAOYSA-N
XLogP3.77
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
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-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66100974
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581
2-(5-fluoro-1,6-dimethylbenzimidazol-2-yl)sulfanylacetic acid
CID 103592548

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid (CID 116737979) is 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid is CC1CC1Cn1c(SCC(=O)O)nc2cc(F)c(Br)cc21.
What is the InChIKey of 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PLQFDEVMZTYYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-7-2-8(7)5-18-12-3-9(15)10(16)4-11(12)17-14(18)21-6-13(19)20/h3-4,7-8H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 373.25 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 116737979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).