1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline

C45H49N7O2S — CID 161145167

IUPAC1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline
SMILESCC.CC.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.c1ccc2nccnc2c1
InChIInChI=1S/C9H10N2.C8H6N2.2C8H7NO.C8H7NS.2C2H6/c1-7-10-8-5-3-4-6-9(8)11(7)2;1-2-4-8-7(3-1)9-5-6-10-8;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2/h3-6H,1-2H3;1-6H;3*2-5H,1H3;2*1-2H3
InChIKeyUNYJGPNZKZLTAZ-UHFFFAOYSA-N
MW752.00 g/mol
LogP12.44
Rot. Bonds

About 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline

1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline (PubChem CID 161145167) has the molecular formula C45H49N7O2S and a molecular weight of 752.00 g/mol. Its IUPAC name is 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline.

Molecular Properties

Compound Name1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline
PubChem CID161145167
Molecular FormulaC45H49N7O2S
Molecular Weight752.00 g/mol
Exact Mass751.37
IUPAC Name1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline
SMILESCC.CC.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.c1ccc2nccnc2c1
InChIInChI=1S/C9H10N2.C8H6N2.2C8H7NO.C8H7NS.2C2H6/c1-7-10-8-5-3-4-6-9(8)11(7)2;1-2-4-8-7(3-1)9-5-6-10-8;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2/h3-6H,1-2H3;1-6H;3*2-5H,1H3;2*1-2H3
InChIKeyUNYJGPNZKZLTAZ-UHFFFAOYSA-N
XLogP12.44
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.00
LogP ≤ 512.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline?
The IUPAC name of 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline (CID 161145167) is 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline.
What is the SMILES notation for 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline?
The canonical SMILES for 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline is CC.CC.Cc1nc2ccccc2n1C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1noc2ccccc12.c1ccc2nccnc2c1.
What is the InChIKey of 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline?
The InChIKey is UNYJGPNZKZLTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2.C8H6N2.2C8H7NO.C8H7NS.2C2H6/c1-7-10-8-5-3-4-6-9(8)11(7)2;1-2-4-8-7(3-1)9-5-6-10-8;1-6-9-7-4-2-3-5-8(7)10-6;1-6-7-4-2-3-5-8(7)10-9-6;1-6-9-7-4-2-3-5-8(7)10-6;2*1-2/h3-6H,1-2H3;1-6H;3*2-5H,1H3;2*1-2H3.
What are the key properties of 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline?
1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline has a molecular weight of 752.00 g/mol, XLogP of 12.44, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylbenzimidazole;ethane;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;quinoxaline is sourced from PubChem (CID 161145167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).