2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate

C31H34BrN3O6S2 — CID 150136053

About 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 150136053) has the molecular formula C31H34BrN3O6S2 and a molecular weight of 688.67 g/mol. Its IUPAC name is 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 150136053
• Molecular Formula: C31H34BrN3O6S2
• Molecular Weight: 688.67 g/mol
• Exact Mass: 687.11
• IUPAC Name: 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCN(C)c2cc3sc(/C=C/c4ccc(OC(=O)N(C)C)c(Br)c4)nc3cc2C)cc1
• InChI: InChI=1S/C31H34BrN3O6S2/c1-21-6-10-24(11-7-21)43(37,38)40-17-16-39-15-14-35(5)27-20-29-26(18-22(27)2)33-30(42-29)13-9-23-8-12-28(25(32)19-23)41-31(36)34(3)4/h6-13,18-20H,14-17H2,1-5H3/b13-9+
• InChIKey: FCGPJXHGUIHILS-UKTHLTGXSA-N
• XLogP: 6.76
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate (CID 150136053) is 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCN(C)c2cc3sc(/C=C/c4ccc(OC(=O)N(C)C)c(Br)c4)nc3cc2C)cc1.

What is the InChIKey of 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is FCGPJXHGUIHILS-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H34BrN3O6S2/c1-21-6-10-24(11-7-21)43(37,38)40-17-16-39-15-14-35(5)27-20-29-26(18-22(27)2)33-30(42-29)13-9-23-8-12-28(25(32)19-23)41-31(36)34(3)4/h6-13,18-20H,14-17H2,1-5H3/b13-9+.

What are the key properties of 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 688.67 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(E)-2-[3-bromo-4-(dimethylcarbamoyloxy)phenyl]ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150136053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).