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

C14H13N3O3S — CID 115552138

IUPAC2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(Cc3ccon3)c12
InChIInChI=1S/C14H13N3O3S/c1-9-3-2-4-11-13(9)17(7-10-5-6-20-16-10)14(15-11)21-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyXDLGYPIEPJGLFF-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.56
Rot. Bonds5

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

2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (PubChem CID 115552138) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
PubChem CID115552138
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
SMILESCc1cccc2nc(SCC(=O)O)n(Cc3ccon3)c12
InChIInChI=1S/C14H13N3O3S/c1-9-3-2-4-11-13(9)17(7-10-5-6-20-16-10)14(15-11)21-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19)
InChIKeyXDLGYPIEPJGLFF-UHFFFAOYSA-N
XLogP2.56
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid (CID 115552138) is 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is Cc1cccc2nc(SCC(=O)O)n(Cc3ccon3)c12.
What is the InChIKey of 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
The InChIKey is XDLGYPIEPJGLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-3-2-4-11-13(9)17(7-10-5-6-20-16-10)14(15-11)21-8-12(18)19/h2-6H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid?
2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid has a molecular weight of 303.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-methyl-1-(1,2-oxazol-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 115552138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).