2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole

C20H16N2OS — CID 68837833

IUPAC2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole
SMILESCOc1cccc(Sc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C20H16N2OS/c1-23-15-5-4-6-17(13-15)24-16-11-9-14(10-12-16)20-21-18-7-2-3-8-19(18)22-20/h2-13H,1H3,(H,21,22)
InChIKeyXMDNCYZDTOSLOR-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.39
Rot. Bonds4

About 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole

2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole (PubChem CID 68837833) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole
PubChem CID68837833
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole
SMILESCOc1cccc(Sc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
InChIInChI=1S/C20H16N2OS/c1-23-15-5-4-6-17(13-15)24-16-11-9-14(10-12-16)20-21-18-7-2-3-8-19(18)22-20/h2-13H,1H3,(H,21,22)
InChIKeyXMDNCYZDTOSLOR-UHFFFAOYSA-N
XLogP5.39
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
4-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)-N-methylaniline
CID 168555273
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-(3-methylsulfanylphenyl)-1H-benzimidazole
CID 168553583
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
CID 102200427
2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
2-[4-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 168553496
2-(2-fluoro-4-methoxyphenyl)-1H-benzimidazole
CID 83402422
2-(1H-benzimidazol-2-yl)-4-methoxyphenol
CID 135463022
2-(3-ethoxyphenyl)-1H-benzimidazole
CID 19224120
2-(1H-benzimidazol-2-yl)-4-[(3-methoxyphenyl)diazenyl]phenol
CID 136742412
2-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-1H-benzimidazole
CID 168554144

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole (CID 68837833) is 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole is COc1cccc(Sc2ccc(-c3nc4ccccc4[nH]3)cc2)c1.
What is the InChIKey of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole?
The InChIKey is XMDNCYZDTOSLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-23-15-5-4-6-17(13-15)24-16-11-9-14(10-12-16)20-21-18-7-2-3-8-19(18)22-20/h2-13H,1H3,(H,21,22).
What are the key properties of 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole?
2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole has a molecular weight of 332.43 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methoxyphenyl)sulfanylphenyl]-1H-benzimidazole is sourced from PubChem (CID 68837833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).