2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid

C16H13ClN2O2S — CID 5011390

IUPAC2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C16H13ClN2O2S/c17-12-6-7-14-13(8-12)18-16(22-10-15(20)21)19(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKeyBGTKFCTXONQEGD-UHFFFAOYSA-N
MW332.81 g/mol
LogP3.91
Rot. Bonds5

About 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid (PubChem CID 5011390) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
PubChem CID5011390
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C16H13ClN2O2S/c17-12-6-7-14-13(8-12)18-16(22-10-15(20)21)19(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKeyBGTKFCTXONQEGD-UHFFFAOYSA-N
XLogP3.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503216
2-[5-chloro-1-(cyclopropylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659617
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(1H-indol-3-yl)ethanone
CID 3354677
2-[5-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43659624
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxamide
CID 16502325
2-[5-chloro-1-[2-(ethylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43659809
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
2-[5-chloro-1-[2-[ethyl(methyl)amino]ethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 62640374
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41168991
N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid (CID 5011390) is 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
The InChIKey is BGTKFCTXONQEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c17-12-6-7-14-13(8-12)18-16(22-10-15(20)21)19(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21).
What are the key properties of 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid?
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid has a molecular weight of 332.81 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid is sourced from PubChem (CID 5011390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).