2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole

C80H77N5O3S2 — CID 158731918

About 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole

2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole (PubChem CID 158731918) has the molecular formula C80H77N5O3S2 and a molecular weight of 1220.66 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole.

Molecular Properties

• Compound Name: 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole
• PubChem CID: 158731918
• Molecular Formula: C80H77N5O3S2
• Molecular Weight: 1220.66 g/mol
• Exact Mass: 1219.55
• IUPAC Name: 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole
• SMILES: Cc1ccc2nc(C3CCC(C)(C)CC3)oc2c1.Cc1ccc2nc(C3CCC(C)(C)CC3)sc2c1.Cc1nc(-c2ccccc2)c(-c2ccccc2)o1.Cc1nc2c3ccccc3c3ccccc3c2o1.Cc1nc2c3ccccc3c3ccccc3c2s1
• InChI: InChI=1S/C16H11NO.C16H21NO.C16H13NO.C16H11NS.C16H21NS/c1-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18-10;1-11-4-5-13-14(10-11)18-15(17-13)12-6-8-16(2,3)9-7-12;1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14;1-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18-10;1-11-4-5-13-14(10-11)18-15(17-13)12-6-8-16(2,3)9-7-12/h2-9H,1H3;4-5,10,12H,6-9H2,1-3H3;2-11H,1H3;2-9H,1H3;4-5,10,12H,6-9H2,1-3H3
• InChIKey: ILEWKKFQFCJUMR-UHFFFAOYSA-N
• XLogP: 23.78
• TPSA: 103.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1220.66
LogP ≤ 5	23.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole?

The IUPAC name of 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole (CID 158731918) is 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole.

What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole?

The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole is Cc1ccc2nc(C3CCC(C)(C)CC3)oc2c1.Cc1ccc2nc(C3CCC(C)(C)CC3)sc2c1.Cc1nc(-c2ccccc2)c(-c2ccccc2)o1.Cc1nc2c3ccccc3c3ccccc3c2o1.Cc1nc2c3ccccc3c3ccccc3c2s1.

What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole?

The InChIKey is ILEWKKFQFCJUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO.C16H21NO.C16H13NO.C16H11NS.C16H21NS/c1-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18-10;1-11-4-5-13-14(10-11)18-15(17-13)12-6-8-16(2,3)9-7-12;1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14;1-10-17-15-13-8-4-2-6-11(13)12-7-3-5-9-14(12)16(15)18-10;1-11-4-5-13-14(10-11)18-15(17-13)12-6-8-16(2,3)9-7-12/h2-9H,1H3;4-5,10,12H,6-9H2,1-3H3;2-11H,1H3;2-9H,1H3;4-5,10,12H,6-9H2,1-3H3.

What are the key properties of 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole?

2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole has a molecular weight of 1220.66 g/mol, XLogP of 23.78, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzothiazole;2-(4,4-dimethylcyclohexyl)-6-methyl-1,3-benzoxazole;2-methyl-4,5-diphenyl-1,3-oxazole;2-methylphenanthro[9,10-d][1,3]oxazole;2-methylphenanthro[9,10-d][1,3]thiazole is sourced from PubChem (CID 158731918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).