2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid

C12H10BrFN2O2S — CID 66088036

IUPAC2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C12H10BrFN2O2S/c1-2-3-16-10-5-8(14)7(13)4-9(10)15-12(16)19-6-11(17)18/h2,4-5H,1,3,6H2,(H,17,18)
InChIKeyCUIBHJYTVOOKSX-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.30
Rot. Bonds5

About 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid

2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 66088036) has the molecular formula C12H10BrFN2O2S and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID66088036
Molecular FormulaC12H10BrFN2O2S
Molecular Weight345.19 g/mol
Exact Mass343.96
IUPAC Name2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
SMILESC=CCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C12H10BrFN2O2S/c1-2-3-16-10-5-8(14)7(13)4-9(10)15-12(16)19-6-11(17)18/h2,4-5H,1,3,6H2,(H,17,18)
InChIKeyCUIBHJYTVOOKSX-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-6-fluoro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188518
2-(5-chloro-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 66111818
2-[5-bromo-1-(2,2-difluoroethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 115407790
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
CID 66087264
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
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-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
2-[5,6-dichloro-1-(3-methylbut-2-enyl)benzimidazol-2-yl]sulfanylacetic acid
CID 106188602
2-(5-methyl-3-prop-2-enylimidazo[4,5-b]pyridin-2-yl)sulfanylacetic acid
CID 81138149

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid (CID 66088036) is 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid is C=CCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is CUIBHJYTVOOKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O2S/c1-2-3-16-10-5-8(14)7(13)4-9(10)15-12(16)19-6-11(17)18/h2,4-5H,1,3,6H2,(H,17,18).
What are the key properties of 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid?
2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 345.19 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-6-fluoro-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 66088036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).