2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

C13H15ClN2O2S — CID 43661304

IUPAC2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2O2S/c1-8(2)6-16-12-9(14)4-3-5-10(12)15-13(16)19-7-11(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyPJVXXWKIHNKWST-UHFFFAOYSA-N
MW298.80 g/mol
LogP3.52
Rot. Bonds5

About 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid

2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43661304) has the molecular formula C13H15ClN2O2S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43661304
Molecular FormulaC13H15ClN2O2S
Molecular Weight298.80 g/mol
Exact Mass298.05
IUPAC Name2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCC(C)Cn1c(SCC(=O)O)nc2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2O2S/c1-8(2)6-16-12-9(14)4-3-5-10(12)15-13(16)19-7-11(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18)
InChIKeyPJVXXWKIHNKWST-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 ≤ 500298.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[7-chloro-1-(4-methoxybutan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 64604078
2-[7-chloro-1-(3-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 106330046
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[4-chloro-1-(2-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104836728
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
3-(7-chloro-1-ethylbenzimidazol-2-yl)propanoic acid
CID 60783679
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)propanoic acid
CID 54920211
2-[[4-(2-methylpropyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115393237

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid (CID 43661304) is 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is CC(C)Cn1c(SCC(=O)O)nc2cccc(Cl)c21.
What is the InChIKey of 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is PJVXXWKIHNKWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S/c1-8(2)6-16-12-9(14)4-3-5-10(12)15-13(16)19-7-11(17)18/h3-5,8H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 298.80 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-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43661304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).