2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

C13H12N4O3S — CID 106405870

IUPAC2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(Cc3ncon3)c12
InChIInChI=1S/C13H12N4O3S/c1-8-3-2-4-9-12(8)17(5-10-14-7-20-16-10)13(15-9)21-6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyRTVAGSKLVBXJAS-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.95
Rot. Bonds5

About 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid

2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 106405870) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID106405870
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(Cc3ncon3)c12
InChIInChI=1S/C13H12N4O3S/c1-8-3-2-4-9-12(8)17(5-10-14-7-20-16-10)13(15-9)21-6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19)
InChIKeyRTVAGSKLVBXJAS-UHFFFAOYSA-N
XLogP1.95
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552138
2-[1-(cyclopropylmethyl)-7-methylbenzimidazol-2-yl]sulfanylacetic acid
CID 115552054
2-[7-methyl-1-(2-propan-2-yloxyethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 104763092
2-[7-methyl-1-(oxolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552115
2-[[5-(hydroxymethyl)-4-(1,2,4-oxadiazol-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 114184701
2-[7-methyl-1-(2-methylpentan-3-yl)benzimidazol-2-yl]sulfanylacetic acid
CID 115552100
2-[7-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661304
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
2-[7-chloro-1-(3-methylbutyl)benzimidazol-2-yl]sulfanylacetic acid
CID 43661268
2-[3-(furan-2-ylmethyl)-5-methylimidazo[4,5-b]pyridin-2-yl]sulfanylacetic acid
CID 81141213
2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylacetic acid
CID 28830585
7-methyl-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
CID 114184738

Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 106405870) is 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is Cc1cccc2nc(SCC(=O)O)n(Cc3ncon3)c12.
What is the InChIKey of 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is RTVAGSKLVBXJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-8-3-2-4-9-12(8)17(5-10-14-7-20-16-10)13(15-9)21-6-11(18)19/h2-4,7H,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 304.33 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-1-(1,2,4-oxadiazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 106405870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).