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

C29H31BrN2O5S2 — CID 150401796

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

2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 150401796) has the molecular formula C29H31BrN2O5S2 and a molecular weight of 631.61 g/mol. Its IUPAC name is 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)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-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 150401796
• Molecular Formula: C29H31BrN2O5S2
• Molecular Weight: 631.61 g/mol
• Exact Mass: 630.09
• IUPAC Name: 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: COc1ccc(/C=C/c2nc3cc(C)c(N(C)CCOCCOS(=O)(=O)c4ccc(C)cc4)cc3s2)cc1Br
• InChI: InChI=1S/C29H31BrN2O5S2/c1-20-5-9-23(10-6-20)39(33,34)37-16-15-36-14-13-32(3)26-19-28-25(17-21(26)2)31-29(38-28)12-8-22-7-11-27(35-4)24(30)18-22/h5-12,17-19H,13-16H2,1-4H3/b12-8+
• InChIKey: HDXRQRHKQYVYTH-XYOKQWHBSA-N
• XLogP: 6.71
• TPSA: 77.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.61
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)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-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate (CID 150401796) is 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate is COc1ccc(/C=C/c2nc3cc(C)c(N(C)CCOCCOS(=O)(=O)c4ccc(C)cc4)cc3s2)cc1Br.

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

The InChIKey is HDXRQRHKQYVYTH-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H31BrN2O5S2/c1-20-5-9-23(10-6-20)39(33,34)37-16-15-36-14-13-32(3)26-19-28-25(17-21(26)2)31-29(38-28)12-8-22-7-11-27(35-4)24(30)18-22/h5-12,17-19H,13-16H2,1-4H3/b12-8+.

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

2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 631.61 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]-methylamino]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 150401796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).