1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole

C53H51N5O2S2 — CID 158151338

About 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole

1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole (PubChem CID 158151338) has the molecular formula C53H51N5O2S2 and a molecular weight of 854.16 g/mol. Its IUPAC name is 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole
• PubChem CID: 158151338
• Molecular Formula: C53H51N5O2S2
• Molecular Weight: 854.16 g/mol
• Exact Mass: 853.35
• IUPAC Name: 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole
• SMILES: Cc1cc2ccccc2n1C.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1
• InChI: InChI=1S/C10H11N.C9H10N2.C9H8O.C9H8S.C8H7NO.C8H7NS/c1-8-7-9-5-3-4-6-10(9)11(8)2;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-9-7-4-2-3-5-8(7)10-6/h3-7H,1-2H3;3-6H,1-2H3;2*2-6H,1H3;2*2-5H,1H3
• InChIKey: FVDLITAKLQSXRN-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 74.81 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.16
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole?

The IUPAC name of 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole (CID 158151338) is 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole.

What is the SMILES notation for 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole?

The canonical SMILES for 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole is Cc1cc2ccccc2n1C.Cc1cc2ccccc2o1.Cc1cc2ccccc2s1.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.

What is the InChIKey of 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole?

The InChIKey is FVDLITAKLQSXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C9H10N2.C9H8O.C9H8S.C8H7NO.C8H7NS/c1-8-7-9-5-3-4-6-10(9)11(8)2;1-7-10-8-5-3-4-6-9(8)11(7)2;2*1-7-6-8-4-2-3-5-9(8)10-7;2*1-6-9-7-4-2-3-5-8(7)10-6/h3-7H,1-2H3;3-6H,1-2H3;2*2-6H,1H3;2*2-5H,1H3.

What are the key properties of 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole?

1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole has a molecular weight of 854.16 g/mol, XLogP of 15.06, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethylbenzimidazole;1,2-dimethylindole;2-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole is sourced from PubChem (CID 158151338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).