6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole

C18H16N4OS — CID 10449675

IUPAC6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole
SMILESCOc1cc(SC)ccc1-c1nc2ccc(-n3ccnc3)cc2[nH]1
InChIInChI=1S/C18H16N4OS/c1-23-17-10-13(24-2)4-5-14(17)18-20-15-6-3-12(9-16(15)21-18)22-8-7-19-11-22/h3-11H,1-2H3,(H,20,21)
InChIKeyNQACDMCZZWYHOR-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.15
Rot. Bonds4

About 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole

6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole (PubChem CID 10449675) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole
PubChem CID10449675
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole
SMILESCOc1cc(SC)ccc1-c1nc2ccc(-n3ccnc3)cc2[nH]1
InChIInChI=1S/C18H16N4OS/c1-23-17-10-13(24-2)4-5-14(17)18-20-15-6-3-12(9-16(15)21-18)22-8-7-19-11-22/h3-11H,1-2H3,(H,20,21)
InChIKeyNQACDMCZZWYHOR-UHFFFAOYSA-N
XLogP4.15
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole?
The IUPAC name of 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole (CID 10449675) is 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole.
What is the SMILES notation for 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole?
The canonical SMILES for 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole is COc1cc(SC)ccc1-c1nc2ccc(-n3ccnc3)cc2[nH]1.
What is the InChIKey of 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole?
The InChIKey is NQACDMCZZWYHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-23-17-10-13(24-2)4-5-14(17)18-20-15-6-3-12(9-16(15)21-18)22-8-7-19-11-22/h3-11H,1-2H3,(H,20,21).
What are the key properties of 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole?
6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole has a molecular weight of 336.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imidazol-1-yl-2-(2-methoxy-4-methylsulfanylphenyl)-1H-benzimidazole is sourced from PubChem (CID 10449675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).