2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C13H13ClN2O2S — CID 43659617

IUPAC2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Cl)ccc2n1CC1CC1
InChIInChI=1S/C13H13ClN2O2S/c14-9-3-4-11-10(5-9)15-13(19-7-12(17)18)16(11)6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,17,18)
InChIKeyQZDYSGJATOLMGB-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.28
Rot. Bonds5

About 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43659617) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43659617
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Cl)ccc2n1CC1CC1
InChIInChI=1S/C13H13ClN2O2S/c14-9-3-4-11-10(5-9)15-13(19-7-12(17)18)16(11)6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,17,18)
InChIKeyQZDYSGJATOLMGB-UHFFFAOYSA-N
XLogP3.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[6-chloro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297137
2-[5-bromo-1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]sulfanylacetic acid
CID 66086293
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-[5-chloro-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61465053
2-[1-(cyclobutylmethyl)-6-fluoro-5-iodobenzimidazol-2-yl]sulfanylacetic acid
CID 66100974
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-[5-chloro-1-(thiolan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 103063698
2-[1-(cyclobutylmethyl)-6,7-difluorobenzimidazol-2-yl]sulfanylacetic acid
CID 62531701
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 43659617) is 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nc2cc(Cl)ccc2n1CC1CC1.
What is the InChIKey of 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is QZDYSGJATOLMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-9-3-4-11-10(5-9)15-13(19-7-12(17)18)16(11)6-8-1-2-8/h3-5,8H,1-2,6-7H2,(H,17,18).
What are the key properties of 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 296.78 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43659617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).