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

C21H23BrN2O3S — CID 150687247

IUPAC2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol
SMILESCOc1ccc(/C=C/c2nc3cc(C)c(NCCOCCO)cc3s2)cc1Br
InChIInChI=1S/C21H23BrN2O3S/c1-14-11-18-20(13-17(14)23-7-9-27-10-8-25)28-21(24-18)6-4-15-3-5-19(26-2)16(22)12-15/h3-6,11-13,23,25H,7-10H2,1-2H3/b6-4+
InChIKeyJJCSLTZKVUXIBO-GQCTYLIASA-N
MW463.40 g/mol
LogP4.97
Rot. Bonds9

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

2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol (PubChem CID 150687247) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol
PubChem CID150687247
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol
SMILESCOc1ccc(/C=C/c2nc3cc(C)c(NCCOCCO)cc3s2)cc1Br
InChIInChI=1S/C21H23BrN2O3S/c1-14-11-18-20(13-17(14)23-7-9-27-10-8-25)28-21(24-18)6-4-15-3-5-19(26-2)16(22)12-15/h3-6,11-13,23,25H,7-10H2,1-2H3/b6-4+
InChIKeyJJCSLTZKVUXIBO-GQCTYLIASA-N
XLogP4.97
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol (CID 150687247) is 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol is COc1ccc(/C=C/c2nc3cc(C)c(NCCOCCO)cc3s2)cc1Br.
What is the InChIKey of 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol?
The InChIKey is JJCSLTZKVUXIBO-GQCTYLIASA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-14-11-18-20(13-17(14)23-7-9-27-10-8-25)28-21(24-18)6-4-15-3-5-19(26-2)16(22)12-15/h3-6,11-13,23,25H,7-10H2,1-2H3/b6-4+.
What are the key properties of 2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol?
2-[2-[[2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-5-methyl-1,3-benzothiazol-6-yl]amino]ethoxy]ethanol has a molecular weight of 463.40 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]amino]ethoxy]ethanol is sourced from PubChem (CID 150687247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).