2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane

C69H65BrClN7O4S10 — CID 159061786

About 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane

2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane (PubChem CID 159061786) has the molecular formula C69H65BrClN7O4S10 and a molecular weight of 1492.35 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane.

Molecular Properties

• Compound Name: 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane
• PubChem CID: 159061786
• Molecular Formula: C69H65BrClN7O4S10
• Molecular Weight: 1492.35 g/mol
• Exact Mass: 1489.12
• IUPAC Name: 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane
• SMILES: CCl.C[N+](=O)[O-].C[N+](=O)[O-].Cc1ccc(-c2nc3c(C)ccc(C)c3s2)s1.Cc1ccc(C)c2sc(-c3ccc(Br)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3ccsc3)nc12
• InChI: InChI=1S/C14H13NS2.C13H10BrNS2.3C13H11NS2.CH3Cl.2CH3NO2/c1-8-4-5-9(2)13-12(8)15-14(17-13)11-7-6-10(3)16-11;1-7-3-4-8(2)12-11(7)15-13(17-12)9-5-6-10(14)16-9;1-8-3-4-9(2)12-11(8)14-13(16-12)10-5-6-15-7-10;2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-2;2*1-2(3)4/h4-7H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;1H3;2*1H3
• InChIKey: JYOHQROAQJPYNS-UHFFFAOYSA-N
• XLogP: 24.92
• TPSA: 150.73 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 5
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1492.35
LogP ≤ 5	24.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane?

The IUPAC name of 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane (CID 159061786) is 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane.

What is the SMILES notation for 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane?

The canonical SMILES for 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane is CCl.C[N+](=O)[O-].C[N+](=O)[O-].Cc1ccc(-c2nc3c(C)ccc(C)c3s2)s1.Cc1ccc(C)c2sc(-c3ccc(Br)s3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3cccs3)nc12.Cc1ccc(C)c2sc(-c3ccsc3)nc12.

What is the InChIKey of 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane?

The InChIKey is JYOHQROAQJPYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS2.C13H10BrNS2.3C13H11NS2.CH3Cl.2CH3NO2/c1-8-4-5-9(2)13-12(8)15-14(17-13)11-7-6-10(3)16-11;1-7-3-4-8(2)12-11(7)15-13(17-12)9-5-6-10(14)16-9;1-8-3-4-9(2)12-11(8)14-13(16-12)10-5-6-15-7-10;2*1-8-5-6-9(2)12-11(8)14-13(16-12)10-4-3-7-15-10;1-2;2*1-2(3)4/h4-7H,1-3H3;3-6H,1-2H3;3*3-7H,1-2H3;1H3;2*1H3.

What are the key properties of 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane?

2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane has a molecular weight of 1492.35 g/mol, XLogP of 24.92, 5 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromothiophen-2-yl)-4,7-dimethyl-1,3-benzothiazole;chloromethane;4,7-dimethyl-2-(5-methylthiophen-2-yl)-1,3-benzothiazole;bis(4,7-dimethyl-2-thiophen-2-yl-1,3-benzothiazole);4,7-dimethyl-2-thiophen-3-yl-1,3-benzothiazole;nitromethane is sourced from PubChem (CID 159061786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).