4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one

C86H91N9O14S — CID 158223220

IUPAC4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C)cc(C)c21.Cc1cc(C)c2[nH]c(=O)oc2c1.Cc1cc(C)c2[nH]c(=O)sc2c1.Cc1cc(C)c2c(c1)CC(=O)N2.Cc1cc(C)c2c(c1)oc(=O)n2C.Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2c(c1)CC(=O)C2.Cc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H13NO2.C10H12N2O.C10H11NO2.C10H11NO.C10H10O.2C9H9NO2.C9H9NOS.C8H7NO2/c1-4-12-10-8(3)5-7(2)6-9(10)14-11(12)13;1-7-4-5-8-9(6-7)12(3)10(13)11(8)2;1-6-4-7(2)9-8(5-6)13-10(12)11(9)3;1-6-3-7(2)10-8(4-6)5-9(12)11-10;1-7-2-3-8-5-10(11)6-9(8)4-7;1-5-3-6(2)8-7(4-5)12-9(11)10-8;1-6-3-4-7-8(5-6)12-9(11)10(7)2;1-5-3-6(2)8-7(4-5)12-9(11)10-8;1-5-2-3-6-7(4-5)11-8(10)9-6/h5-6H,4H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3-4H,5H2,1-2H3,(H,11,12);2-4H,5-6H2,1H3;3-4H,1-2H3,(H,10,11);3-5H,1-2H3;3-4H,1-2H3,(H,10,11);2-4H,1H3,(H,9,10)
InChIKeyGDMNCSZILXPWPA-UHFFFAOYSA-N
MW1506.79 g/mol
LogP15.44
Rot. Bonds1

About 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one

4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one (PubChem CID 158223220) has the molecular formula C86H91N9O14S and a molecular weight of 1506.79 g/mol. Its IUPAC name is 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one
PubChem CID158223220
Molecular FormulaC86H91N9O14S
Molecular Weight1506.79 g/mol
Exact Mass1505.64
IUPAC Name4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2cc(C)cc(C)c21.Cc1cc(C)c2[nH]c(=O)oc2c1.Cc1cc(C)c2[nH]c(=O)sc2c1.Cc1cc(C)c2c(c1)CC(=O)N2.Cc1cc(C)c2c(c1)oc(=O)n2C.Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2c(c1)CC(=O)C2.Cc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C11H13NO2.C10H12N2O.C10H11NO2.C10H11NO.C10H10O.2C9H9NO2.C9H9NOS.C8H7NO2/c1-4-12-10-8(3)5-7(2)6-9(10)14-11(12)13;1-7-4-5-8-9(6-7)12(3)10(13)11(8)2;1-6-4-7(2)9-8(5-6)13-10(12)11(9)3;1-6-3-7(2)10-8(4-6)5-9(12)11-10;1-7-2-3-8-5-10(11)6-9(8)4-7;1-5-3-6(2)8-7(4-5)12-9(11)10-8;1-6-3-4-7-8(5-6)12-9(11)10(7)2;1-5-3-6(2)8-7(4-5)12-9(11)10-8;1-5-2-3-6-7(4-5)11-8(10)9-6/h5-6H,4H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3-4H,5H2,1-2H3,(H,11,12);2-4H,5-6H2,1H3;3-4H,1-2H3,(H,10,11);3-5H,1-2H3;3-4H,1-2H3,(H,10,11);2-4H,1H3,(H,9,10)
InChIKeyGDMNCSZILXPWPA-UHFFFAOYSA-N
XLogP15.44
TPSA303.38 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds1
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001506.79
LogP ≤ 515.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-3H-1,3-benzoxazol-2-one;6-tert-butyl-3-cyclopropyl-1H-benzimidazol-2-one;5-tert-butyl-1,3-dihydrobenzimidazol-2-one;4-tert-butyl-1,3-dihydroindol-2-one;6-tert-butyl-1,3-dihydroindol-2-one;bis(5-tert-butyl-1,3-dimethylbenzimidazol-2-one);6-tert-butyl-3-methyl-1H-benzimidazol-2-one;6-tert-butyl-3-(2-methylpropyl)-1H-benzimidazol-2-one;6-tert-butyl-3-propan-2-yl-1H-benzimidazol-2-one
CID 157061711
methane;6-methyl-3H-1,3-benzothiazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydrobenzimidazol-2-one;5-methyl-1,3-dihydroindol-2-one
CID 157847772
4-methyl-3H-1-benzofuran-2-one;7-methyl-3H-1-benzofuran-2-one;4-methyl-3H-1,3-benzothiazol-2-one;4-methyl-3H-1-benzothiophen-2-one;7-methyl-3H-1-benzothiophen-2-one;4-methyl-1,3-dihydrobenzimidazol-2-one;4-methyl-1,3-dihydroinden-2-one;4-methyl-1,3-dihydroindol-2-one;7-methyl-1,3-dihydroindol-2-one
CID 158535317
4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;methane;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one
CID 159167395
6-methyl-3H-1,3-benzothiazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;bis(5-methyl-1,3-dihydroindol-2-one)
CID 160459276

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one (CID 158223220) is 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2cc(C)cc(C)c21.Cc1cc(C)c2[nH]c(=O)oc2c1.Cc1cc(C)c2[nH]c(=O)sc2c1.Cc1cc(C)c2c(c1)CC(=O)N2.Cc1cc(C)c2c(c1)oc(=O)n2C.Cc1ccc2[nH]c(=O)oc2c1.Cc1ccc2c(c1)CC(=O)C2.Cc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one?
The InChIKey is GDMNCSZILXPWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C10H12N2O.C10H11NO2.C10H11NO.C10H10O.2C9H9NO2.C9H9NOS.C8H7NO2/c1-4-12-10-8(3)5-7(2)6-9(10)14-11(12)13;1-7-4-5-8-9(6-7)12(3)10(13)11(8)2;1-6-4-7(2)9-8(5-6)13-10(12)11(9)3;1-6-3-7(2)10-8(4-6)5-9(12)11-10;1-7-2-3-8-5-10(11)6-9(8)4-7;1-5-3-6(2)8-7(4-5)12-9(11)10-8;1-6-3-4-7-8(5-6)12-9(11)10(7)2;1-5-3-6(2)8-7(4-5)12-9(11)10-8;1-5-2-3-6-7(4-5)11-8(10)9-6/h5-6H,4H2,1-3H3;4-6H,1-3H3;4-5H,1-3H3;3-4H,5H2,1-2H3,(H,11,12);2-4H,5-6H2,1H3;3-4H,1-2H3,(H,10,11);3-5H,1-2H3;3-4H,1-2H3,(H,10,11);2-4H,1H3,(H,9,10).
What are the key properties of 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one?
4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one has a molecular weight of 1506.79 g/mol, XLogP of 15.44, 1 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3H-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;4,6-dimethyl-3H-1,3-benzoxazol-2-one;5,7-dimethyl-1,3-dihydroindol-2-one;3-ethyl-4,6-dimethyl-1,3-benzoxazol-2-one;6-methyl-3H-1,3-benzoxazol-2-one;5-methyl-1,3-dihydroinden-2-one;1,3,5-trimethylbenzimidazol-2-one;3,4,6-trimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 158223220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).