1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline

C79H66N8O6S2 — CID 157147527

IUPAC1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline
SMILESCN1C(=O)c2ccccc2C1=O.Cc1cc(=O)oc2ccccc12.Cc1ccc2ccccc2n1.Cc1cnc2ccccc2n1.Cc1coc2ccccc12.Cc1csc2ccccc12.Cc1nc2ccccc2s1.c1ccc2nccnc2c1.c1ccc2oncc2c1
InChIInChI=1S/C10H9N.C10H8O2.C9H8N2.C9H7NO2.C9H8O.C9H8S.C8H6N2.C8H7NS.C7H5NO/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-10-8-4-2-3-5-9(8)11-7;1-10-8(11)6-4-2-3-5-7(6)9(10)12;2*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-8-7(3-1)9-5-6-10-8;1-6-9-7-4-2-3-5-8(7)10-6;1-2-4-7-6(3-1)5-8-9-7/h2-7H,1H3;2-6H,1H3;2-6H,1H3;2-5H,1H3;2*2-6H,1H3;1-6H;2-5H,1H3;1-5H
InChIKeyAKWJITYSJGBNDG-UHFFFAOYSA-N
MW1287.58 g/mol
LogP19.51
Rot. Bonds

About 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline

1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline (PubChem CID 157147527) has the molecular formula C79H66N8O6S2 and a molecular weight of 1287.58 g/mol. Its IUPAC name is 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline.

Molecular Properties

Compound Name1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline
PubChem CID157147527
Molecular FormulaC79H66N8O6S2
Molecular Weight1287.58 g/mol
Exact Mass1286.45
IUPAC Name1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline
SMILESCN1C(=O)c2ccccc2C1=O.Cc1cc(=O)oc2ccccc12.Cc1ccc2ccccc2n1.Cc1cnc2ccccc2n1.Cc1coc2ccccc12.Cc1csc2ccccc12.Cc1nc2ccccc2s1.c1ccc2nccnc2c1.c1ccc2oncc2c1
InChIInChI=1S/C10H9N.C10H8O2.C9H8N2.C9H7NO2.C9H8O.C9H8S.C8H6N2.C8H7NS.C7H5NO/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-10-8-4-2-3-5-9(8)11-7;1-10-8(11)6-4-2-3-5-7(6)9(10)12;2*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-8-7(3-1)9-5-6-10-8;1-6-9-7-4-2-3-5-8(7)10-6;1-2-4-7-6(3-1)5-8-9-7/h2-7H,1H3;2-6H,1H3;2-6H,1H3;2-5H,1H3;2*2-6H,1H3;1-6H;2-5H,1H3;1-5H
InChIKeyAKWJITYSJGBNDG-UHFFFAOYSA-N
XLogP19.51
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.58
LogP ≤ 519.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline?
The IUPAC name of 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline (CID 157147527) is 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline.
What is the SMILES notation for 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline?
The canonical SMILES for 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline is CN1C(=O)c2ccccc2C1=O.Cc1cc(=O)oc2ccccc12.Cc1ccc2ccccc2n1.Cc1cnc2ccccc2n1.Cc1coc2ccccc12.Cc1csc2ccccc12.Cc1nc2ccccc2s1.c1ccc2nccnc2c1.c1ccc2oncc2c1.
What is the InChIKey of 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline?
The InChIKey is AKWJITYSJGBNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.C10H8O2.C9H8N2.C9H7NO2.C9H8O.C9H8S.C8H6N2.C8H7NS.C7H5NO/c1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-6-10(11)12-9-5-3-2-4-8(7)9;1-7-6-10-8-4-2-3-5-9(8)11-7;1-10-8(11)6-4-2-3-5-7(6)9(10)12;2*1-7-6-10-9-5-3-2-4-8(7)9;1-2-4-8-7(3-1)9-5-6-10-8;1-6-9-7-4-2-3-5-8(7)10-6;1-2-4-7-6(3-1)5-8-9-7/h2-7H,1H3;2-6H,1H3;2-6H,1H3;2-5H,1H3;2*2-6H,1H3;1-6H;2-5H,1H3;1-5H.
What are the key properties of 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline?
1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline has a molecular weight of 1287.58 g/mol, XLogP of 19.51, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzoxazole;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;4-methylchromen-2-one;2-methylisoindole-1,3-dione;2-methylquinoline;2-methylquinoxaline;quinoxaline is sourced from PubChem (CID 157147527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).