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

C75H62N8O4S6 — CID 159666953

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

4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole (PubChem CID 159666953) has the molecular formula C75H62N8O4S6 and a molecular weight of 1331.77 g/mol. Its IUPAC name is 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole
• PubChem CID: 159666953
• Molecular Formula: C75H62N8O4S6
• Molecular Weight: 1331.77 g/mol
• Exact Mass: 1330.32
• IUPAC Name: 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole
• SMILES: Cc1cc(-c2nc3c(C)ccc(C)c3s2)ccc1[N+](=O)[O-].Cc1ccc(C)c2sc(-c3ccc(C#N)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccc3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12
• InChI: InChI=1S/C16H14N2O2S.C16H12N2S.C15H12N2O2S.C15H13NS.C13H11NS2/c1-9-4-5-10(2)15-14(9)17-16(21-15)12-6-7-13(18(19)20)11(3)8-12;1-10-3-4-11(2)15-14(10)18-16(19-15)13-7-5-12(9-17)6-8-13;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;1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10/h4-8H,1-3H3;3-8H,1-2H3;3-8H,1-2H3;3-9H,1-2H3;3-7H,1-2H3
• InChIKey: MTNJLDUEIRRJAL-UHFFFAOYSA-N
• XLogP: 22.96
• TPSA: 174.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.77
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole?

The IUPAC name of 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole (CID 159666953) is 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole.

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

The canonical SMILES for 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole is Cc1cc(-c2nc3c(C)ccc(C)c3s2)ccc1[N+](=O)[O-].Cc1ccc(C)c2sc(-c3ccc(C#N)cc3)nc12.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.Cc1ccc(C)c2sc(-c3ccccc3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.

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

The InChIKey is MTNJLDUEIRRJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S.C16H12N2S.C15H12N2O2S.C15H13NS.C13H11NS2/c1-9-4-5-10(2)15-14(9)17-16(21-15)12-6-7-13(18(19)20)11(3)8-12;1-10-3-4-11(2)15-14(10)18-16(19-15)13-7-5-12(9-17)6-8-13;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;1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10/h4-8H,1-3H3;3-8H,1-2H3;3-8H,1-2H3;3-9H,1-2H3;3-7H,1-2H3.

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

4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole has a molecular weight of 1331.77 g/mol, XLogP of 22.96, 7 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,7-dimethyl-1,3-benzothiazol-2-yl)benzonitrile;4,7-dimethyl-2-(3-methyl-4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;4,7-dimethyl-2-phenyl-1,3-benzothiazole;4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole is sourced from PubChem (CID 159666953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).