2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

C12H13N3O3S — CID 43661232

IUPAC2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CC(N)=O
InChIInChI=1S/C12H13N3O3S/c1-7-2-3-9-8(4-7)14-12(19-6-11(17)18)15(9)5-10(13)16/h2-4H,5-6H2,1H3,(H2,13,16)(H,17,18)
InChIKeyCSQSTEZFSVBKHZ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.01
Rot. Bonds5

About 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid

2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (PubChem CID 43661232) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
PubChem CID43661232
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
SMILESCc1ccc2c(c1)nc(SCC(=O)O)n2CC(N)=O
InChIInChI=1S/C12H13N3O3S/c1-7-2-3-9-8(4-7)14-12(19-6-11(17)18)15(9)5-10(13)16/h2-4H,5-6H2,1H3,(H2,13,16)(H,17,18)
InChIKeyCSQSTEZFSVBKHZ-UHFFFAOYSA-N
XLogP1.01
TPSA98.21 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 ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2,2-difluoroethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115407781
2-[1-(2,3-dimethylbutyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 64599412
2-(5-methyl-1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43670376
2-[1-(3-methoxy-3-oxopropyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 61294074
2-[5-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763079
2-[1-(2-amino-2-oxoethyl)-6-cyanobenzimidazol-2-yl]sulfanylacetic acid
CID 104714654
2-[5-methyl-1-(1-methylcyclopentyl)benzimidazol-2-yl]sulfanylacetic acid
CID 64689211
2-[5-iodo-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66082535
2-[5-methyl-1-(3-methylpentan-2-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 61463776
2-[1-(4-amino-4-oxobutyl)-5-chlorobenzimidazol-2-yl]sulfanylacetic acid
CID 60863617
2-[5-iodo-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 66081543
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid
CID 69314940

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid (CID 43661232) is 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is Cc1ccc2c(c1)nc(SCC(=O)O)n2CC(N)=O.
What is the InChIKey of 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is CSQSTEZFSVBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-2-3-9-8(4-7)14-12(19-6-11(17)18)15(9)5-10(13)16/h2-4H,5-6H2,1H3,(H2,13,16)(H,17,18).
What are the key properties of 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 279.32 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-2-oxoethyl)-5-methylbenzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 43661232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).