6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione

C14H15N3O2S — CID 106389027

IUPAC6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2C(C)c1ncc(C)o1
InChIInChI=1S/C14H15N3O2S/c1-8-7-15-13(19-8)9(2)17-12-5-4-10(18-3)6-11(12)16-14(17)20/h4-7,9H,1-3H3,(H,16,20)
InChIKeyYSDLQCBHTUSJJE-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.61
Rot. Bonds3

About 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione

6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106389027) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106389027
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2C(C)c1ncc(C)o1
InChIInChI=1S/C14H15N3O2S/c1-8-7-15-13(19-8)9(2)17-12-5-4-10(18-3)6-11(12)16-14(17)20/h4-7,9H,1-3H3,(H,16,20)
InChIKeyYSDLQCBHTUSJJE-UHFFFAOYSA-N
XLogP3.61
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione (CID 106389027) is 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2C(C)c1ncc(C)o1.
What is the InChIKey of 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is YSDLQCBHTUSJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-8-7-15-13(19-8)9(2)17-12-5-4-10(18-3)6-11(12)16-14(17)20/h4-7,9H,1-3H3,(H,16,20).
What are the key properties of 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione?
6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 289.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106389027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).