2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

C14H17FN2O2S — CID 43661349

IUPAC2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)n1c(SCC(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C14H17FN2O2S/c1-4-14(2,3)17-11-6-5-9(15)7-10(11)16-13(17)20-8-12(18)19/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyCWWXMNXZAMDHTR-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.50
Rot. Bonds5

About 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43661349) has the molecular formula C14H17FN2O2S and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43661349
Molecular FormulaC14H17FN2O2S
Molecular Weight296.37 g/mol
Exact Mass296.10
IUPAC Name2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCCC(C)(C)n1c(SCC(=O)O)nc2cc(F)ccc21
InChIInChI=1S/C14H17FN2O2S/c1-4-14(2,3)17-11-6-5-9(15)7-10(11)16-13(17)20-8-12(18)19/h5-7H,4,8H2,1-3H3,(H,18,19)
InChIKeyCWWXMNXZAMDHTR-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-fluoro-6-methyl-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103592566
2-[6-fluoro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330052
2-(5-fluoro-1-methylbenzimidazol-2-yl)sulfanylacetic acid
CID 43661245
2-[1-(1-cyclopropylethyl)-5-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 43661385
2-[5-methoxy-3-(2-methylbutan-2-yl)imidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 115322061
2-[1-(1-amino-2-methyl-1-oxopropan-2-yl)-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66080383
2-[1-propyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115501975
2-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 84617334
2-[6-bromo-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330054
2-[1-butyl-5-(trifluoromethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 7063825
2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2-acetamidoethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62376716

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid (CID 43661349) is 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is CCC(C)(C)n1c(SCC(=O)O)nc2cc(F)ccc21.
What is the InChIKey of 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is CWWXMNXZAMDHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2S/c1-4-14(2,3)17-11-6-5-9(15)7-10(11)16-13(17)20-8-12(18)19/h5-7H,4,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-(2-methylbutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43661349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).