1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate

C61H59N7O5S2 — CID 159408922

IUPAC1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2ocnc2c1.Cc1ccc2ncn(C)c2c1.Cc1cccc2[nH]ccc12.Cc1cccc2c1OCC2.Cc1cccc2ncoc12.Cc1cccc2ncsc12.Cc1cccc2scnc12
InChIInChI=1S/C10H9NO3.C9H10N2.C9H9N.C9H10O.C8H7NO.2C8H7NS/c1-6-3-7(10(12)13-2)4-8-9(6)14-5-11-8;1-7-3-4-8-9(5-7)11(2)6-10-8;1-7-3-2-4-9-8(7)5-6-10-9;1-7-3-2-4-8-5-6-10-9(7)8;1-6-3-2-4-7-8(6)10-5-9-7;1-6-3-2-4-7-8(6)9-5-10-7;1-6-3-2-4-7-8(6)10-5-9-7/h3-5H,1-2H3;3-6H,1-2H3;2-6,10H,1H3;2-4H,5-6H2,1H3;3*2-5H,1H3
InChIKeyLOIBOIJMGHKQCR-UHFFFAOYSA-N
MW1034.32 g/mol
LogP15.56
Rot. Bonds1

About 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate

1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate (PubChem CID 159408922) has the molecular formula C61H59N7O5S2 and a molecular weight of 1034.32 g/mol. Its IUPAC name is 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate
PubChem CID159408922
Molecular FormulaC61H59N7O5S2
Molecular Weight1034.32 g/mol
Exact Mass1033.40
IUPAC Name1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(C)c2ocnc2c1.Cc1ccc2ncn(C)c2c1.Cc1cccc2[nH]ccc12.Cc1cccc2c1OCC2.Cc1cccc2ncoc12.Cc1cccc2ncsc12.Cc1cccc2scnc12
InChIInChI=1S/C10H9NO3.C9H10N2.C9H9N.C9H10O.C8H7NO.2C8H7NS/c1-6-3-7(10(12)13-2)4-8-9(6)14-5-11-8;1-7-3-4-8-9(5-7)11(2)6-10-8;1-7-3-2-4-9-8(7)5-6-10-9;1-7-3-2-4-8-5-6-10-9(7)8;1-6-3-2-4-7-8(6)10-5-9-7;1-6-3-2-4-7-8(6)9-5-10-7;1-6-3-2-4-7-8(6)10-5-9-7/h3-5H,1-2H3;3-6H,1-2H3;2-6,10H,1H3;2-4H,5-6H2,1H3;3*2-5H,1H3
InChIKeyLOIBOIJMGHKQCR-UHFFFAOYSA-N
XLogP15.56
TPSA146.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001034.32
LogP ≤ 515.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate (CID 159408922) is 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(C)c2ocnc2c1.Cc1ccc2ncn(C)c2c1.Cc1cccc2[nH]ccc12.Cc1cccc2c1OCC2.Cc1cccc2ncoc12.Cc1cccc2ncsc12.Cc1cccc2scnc12.
What is the InChIKey of 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate?
The InChIKey is LOIBOIJMGHKQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C9H10N2.C9H9N.C9H10O.C8H7NO.2C8H7NS/c1-6-3-7(10(12)13-2)4-8-9(6)14-5-11-8;1-7-3-4-8-9(5-7)11(2)6-10-8;1-7-3-2-4-9-8(7)5-6-10-9;1-7-3-2-4-8-5-6-10-9(7)8;1-6-3-2-4-7-8(6)10-5-9-7;1-6-3-2-4-7-8(6)9-5-10-7;1-6-3-2-4-7-8(6)10-5-9-7/h3-5H,1-2H3;3-6H,1-2H3;2-6,10H,1H3;2-4H,5-6H2,1H3;3*2-5H,1H3.
What are the key properties of 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate?
1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate has a molecular weight of 1034.32 g/mol, XLogP of 15.56, 1 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylbenzimidazole;4-methyl-1,3-benzothiazole;7-methyl-1,3-benzothiazole;7-methyl-1,3-benzoxazole;7-methyl-2,3-dihydro-1-benzofuran;4-methyl-1H-indole;methyl 7-methyl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 159408922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).