2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole

C36H34N6O4S2 — CID 158894155

IUPAC2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCSCCn1c(C)nc2cc(-c3nc4ccccc4o3)ccc21.Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CCS(C)(=O)=O
InChIInChI=1S/C18H17N3O3S.C18H17N3OS/c1-12-19-15-11-13(18-20-14-5-3-4-6-17(14)24-18)7-8-16(15)21(12)9-10-25(2,22)23;1-12-19-15-11-13(7-8-16(15)21(12)9-10-23-2)18-20-14-5-3-4-6-17(14)22-18/h3-8,11H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3
InChIKeyJEPSSRSQVGASKX-UHFFFAOYSA-N
MW678.84 g/mol
LogP7.71
Rot. Bonds8

About 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole

2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 158894155) has the molecular formula C36H34N6O4S2 and a molecular weight of 678.84 g/mol. Its IUPAC name is 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID158894155
Molecular FormulaC36H34N6O4S2
Molecular Weight678.84 g/mol
Exact Mass678.21
IUPAC Name2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCSCCn1c(C)nc2cc(-c3nc4ccccc4o3)ccc21.Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CCS(C)(=O)=O
InChIInChI=1S/C18H17N3O3S.C18H17N3OS/c1-12-19-15-11-13(18-20-14-5-3-4-6-17(14)24-18)7-8-16(15)21(12)9-10-25(2,22)23;1-12-19-15-11-13(7-8-16(15)21(12)9-10-23-2)18-20-14-5-3-4-6-17(14)22-18/h3-8,11H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3
InChIKeyJEPSSRSQVGASKX-UHFFFAOYSA-N
XLogP7.71
TPSA121.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.84
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
CID 10414026
5-(Benzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
CID 49821382
Ethyl 2-({[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-YL]methyl}sulfanyl)-1-[(furan-2-YL)methyl]-1H-1,3-benzodiazole-5-carboxylate
CID 24720816
5-(Benzoxazol-2-yl)-1-(tetrahydropyran-4-yl)-2-trifluoromethylbenzimidazole
CID 49821456
5-(Benzoxazol-2-yl)-1-(4-fluorophenyl)-2-methylbenzimidazole
CID 67498174
5-(5-Trifluoromethylbenzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
CID 67498675
5-(Benzoxazol-2-yl)-2-methyl-1-(3,3,3-trifluoropropyl)benzimidazole
CID 67498868
5-(Benzoxazol-2-yl)-2-methyl-1-(2-trifluoroacetylaminoethyl)benzimidazole
CID 86664951
2-[1-(3-Fluoropropyl)-2-methylbenzimidazol-5-yl]-1,3-benzoxazole
CID 90392185
2-Fluoro-5-[2-[1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]benzimidazol-2-yl]-1,3-benzoxazol-6-yl]aniline
CID 126657703
[2-Amino-6-[2-tert-butyl-4-(4-fluorophenyl)-1,3-oxazol-5-yl]-1-(2-methylpropyl)benzimidazol-4-yl] methanesulfonate
CID 140529191
2-[1-Heptan-4-yl-2-methyl-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole;propane
CID 144096447

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole (CID 158894155) is 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole is CSCCn1c(C)nc2cc(-c3nc4ccccc4o3)ccc21.Cc1nc2cc(-c3nc4ccccc4o3)ccc2n1CCS(C)(=O)=O.
What is the InChIKey of 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is JEPSSRSQVGASKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S.C18H17N3OS/c1-12-19-15-11-13(18-20-14-5-3-4-6-17(14)24-18)7-8-16(15)21(12)9-10-25(2,22)23;1-12-19-15-11-13(7-8-16(15)21(12)9-10-23-2)18-20-14-5-3-4-6-17(14)22-18/h3-8,11H,9-10H2,1-2H3;3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole?
2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 678.84 g/mol, XLogP of 7.71, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-(2-methylsulfanylethyl)benzimidazol-5-yl]-1,3-benzoxazole;2-[2-methyl-1-(2-methylsulfonylethyl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 158894155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).