5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride

C42H48BrCl5N6O2S2 — CID 159737186

About 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride

5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride (PubChem CID 159737186) has the molecular formula C42H48BrCl5N6O2S2 and a molecular weight of 990.19 g/mol. Its IUPAC name is 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride.

Molecular Properties

• Compound Name: 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride
• PubChem CID: 159737186
• Molecular Formula: C42H48BrCl5N6O2S2
• Molecular Weight: 990.19 g/mol
• Exact Mass: 986.09
• IUPAC Name: 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride
• SMILES: BrCCCCOc1ccc2scnc2c1.Cl.Clc1cccc(N2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl.Clc1cccc(N2CCNCC2)c1Cl
• InChI: InChI=1S/C21H23Cl2N3OS.C11H12BrNOS.C10H12Cl2N2.ClH/c22-17-4-3-5-19(21(17)23)26-11-9-25(10-12-26)8-1-2-13-27-16-6-7-20-18(14-16)24-15-28-20;12-5-1-2-6-14-9-3-4-11-10(7-9)13-8-15-11;11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h3-7,14-15H,1-2,8-13H2;3-4,7-8H,1-2,5-6H2;1-3,13H,4-7H2;1H
• InChIKey: NHDHUJXOWZSOSN-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 65.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.19
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride?

The IUPAC name of 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride (CID 159737186) is 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride.

What is the SMILES notation for 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride?

The canonical SMILES for 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride is BrCCCCOc1ccc2scnc2c1.Cl.Clc1cccc(N2CCN(CCCCOc3ccc4scnc4c3)CC2)c1Cl.Clc1cccc(N2CCNCC2)c1Cl.

What is the InChIKey of 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride?

The InChIKey is NHDHUJXOWZSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS.C11H12BrNOS.C10H12Cl2N2.ClH/c22-17-4-3-5-19(21(17)23)26-11-9-25(10-12-26)8-1-2-13-27-16-6-7-20-18(14-16)24-15-28-20;12-5-1-2-6-14-9-3-4-11-10(7-9)13-8-15-11;11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14;/h3-7,14-15H,1-2,8-13H2;3-4,7-8H,1-2,5-6H2;1-3,13H,4-7H2;1H.

What are the key properties of 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride?

5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride has a molecular weight of 990.19 g/mol, XLogP of 12.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromobutoxy)-1,3-benzothiazole;1-(2,3-dichlorophenyl)piperazine;5-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 159737186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).