2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid

C12H13N3O3S — CID 43310650

IUPAC2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCNC(=O)Cn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C12H13N3O3S/c1-13-10(16)6-15-9-5-3-2-4-8(9)14-12(15)19-7-11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyXLGNCVOZJZRIAZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.96
Rot. Bonds5

About 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid

2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43310650) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
PubChem CID43310650
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
SMILESCNC(=O)Cn1c(SCC(=O)O)nc2ccccc21
InChIInChI=1S/C12H13N3O3S/c1-13-10(16)6-15-9-5-3-2-4-8(9)14-12(15)19-7-11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyXLGNCVOZJZRIAZ-UHFFFAOYSA-N
XLogP0.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
2-[1-(2-methylsulfanylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 113466694
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 25330591
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
CID 4280142
2-[1-[3-(methylamino)-3-oxopropyl]imidazo[4,5-c]pyridin-2-yl]sulfanylacetic acid
CID 79292908
2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 33245985
N-(4-acetylphenyl)-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347549

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid (CID 43310650) is 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid is CNC(=O)Cn1c(SCC(=O)O)nc2ccccc21.
What is the InChIKey of 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XLGNCVOZJZRIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-13-10(16)6-15-9-5-3-2-4-8(9)14-12(15)19-7-11(17)18/h2-5H,6-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid?
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 279.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43310650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).