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

C12H12BrFN2O2S — CID 66087264

IUPAC2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C12H12BrFN2O2S/c1-2-3-16-10-5-8(14)7(13)4-9(10)15-12(16)19-6-11(17)18/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyQTIMEPFSJIJTHP-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.52
Rot. Bonds5

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

2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 66087264) has the molecular formula C12H12BrFN2O2S and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
PubChem CID66087264
Molecular FormulaC12H12BrFN2O2S
Molecular Weight347.21 g/mol
Exact Mass345.98
IUPAC Name2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid
SMILESCCCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21
InChIInChI=1S/C12H12BrFN2O2S/c1-2-3-16-10-5-8(14)7(13)4-9(10)15-12(16)19-6-11(17)18/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyQTIMEPFSJIJTHP-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-bromo-6-fluoro-1-propylbenzimidazol-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-(dimethylamino)ethyl]-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086295
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-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-[5-bromo-6-fluoro-1-(2-methoxypropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 102699320
2-[6-bromo-5-fluoro-1-[(2-methylcyclopropyl)methyl]benzimidazol-2-yl]sulfanylacetic acid
CID 116737979
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
5-bromo-6-fluoro-1-propylbenzimidazol-2-amine
CID 66088233
2-[1-[2-(dimethylamino)ethyl]-5-fluoro-6-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 103592549
2-(5-iodo-1-pentylbenzimidazol-2-yl)sulfanylacetic acid
CID 66080353
2-[5-fluoro-6-methyl-1-(3-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592581

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid (CID 66087264) is 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid is CCCn1c(SCC(=O)O)nc2cc(Br)c(F)cc21.
What is the InChIKey of 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is QTIMEPFSJIJTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O2S/c1-2-3-16-10-5-8(14)7(13)4-9(10)15-12(16)19-6-11(17)18/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid?
2-(5-bromo-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 347.21 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-6-fluoro-1-propylbenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 66087264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).