2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole

C77H64BrN7O2S5 — CID 158344904

About 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole

2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole (PubChem CID 158344904) has the molecular formula C77H64BrN7O2S5 and a molecular weight of 1359.64 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole
• PubChem CID: 158344904
• Molecular Formula: C77H64BrN7O2S5
• Molecular Weight: 1359.64 g/mol
• Exact Mass: 1357.29
• IUPAC Name: 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole
• SMILES: Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc(Br)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(C#N)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccc3)nc12
• InChI: InChI=1S/C16H12N2S.C16H15NS.C15H12BrNS.C15H12N2O2S.C15H13NS/c1-10-3-4-11(2)15-14(10)18-16(19-15)13-7-5-12(9-17)6-8-13;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-10-8-9-11(2)14-13(10)16-15(17-14)12-6-4-3-5-7-12/h3-8H,1-2H3;4-9H,1-3H3;3-8H,1-2H3;3-8H,1-2H3;3-9H,1-2H3
• InChIKey: GRPNHAHYCJKUBB-UHFFFAOYSA-N
• XLogP: 23.75
• TPSA: 131.38 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.64
LogP ≤ 5	23.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole?

The IUPAC name of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole (CID 158344904) is 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole.

What is the SMILES notation for 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole?

The canonical SMILES for 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole is Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc(Br)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc(C#N)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccc3)nc12.

What is the InChIKey of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole?

The InChIKey is GRPNHAHYCJKUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2S.C16H15NS.C15H12BrNS.C15H12N2O2S.C15H13NS/c1-10-3-4-11(2)15-14(10)18-16(19-15)13-7-5-12(9-17)6-8-13;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-9-3-4-10(2)14-13(9)17-15(18-14)11-5-7-12(16)8-6-11;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-10-8-9-11(2)14-13(10)16-15(17-14)12-6-4-3-5-7-12/h3-8H,1-2H3;4-9H,1-3H3;3-8H,1-2H3;3-8H,1-2H3;3-9H,1-2H3.

What are the key properties of 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole?

2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole has a molecular weight of 1359.64 g/mol, XLogP of 23.75, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4,7-dimethyl-1,3-benzothiazole;4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole is sourced from PubChem (CID 158344904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).