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

C21H23BrN2O3S — CID 150795085

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCO
InChIInChI=1S/C21H23BrN2O3S/c1-14-11-17-20(13-18(14)24(2)7-9-27-10-8-25)28-21(23-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,25-26H,7-10H2,1-2H3/b6-4+
InChIKeyKEQYGWAGDHTNDU-GQCTYLIASA-N
MW463.40 g/mol
LogP4.69
Rot. Bonds8

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

2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol (PubChem CID 150795085) has the molecular formula C21H23BrN2O3S and a molecular weight of 463.40 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
PubChem CID150795085
Molecular FormulaC21H23BrN2O3S
Molecular Weight463.40 g/mol
Exact Mass462.06
IUPAC Name2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCO
InChIInChI=1S/C21H23BrN2O3S/c1-14-11-17-20(13-18(14)24(2)7-9-27-10-8-25)28-21(23-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,25-26H,7-10H2,1-2H3/b6-4+
InChIKeyKEQYGWAGDHTNDU-GQCTYLIASA-N
XLogP4.69
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.40
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol (CID 150795085) is 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol.
What is the SMILES notation for 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol is Cc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCO.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The InChIKey is KEQYGWAGDHTNDU-GQCTYLIASA-N. The full InChI is InChI=1S/C21H23BrN2O3S/c1-14-11-17-20(13-18(14)24(2)7-9-27-10-8-25)28-21(23-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,25-26H,7-10H2,1-2H3/b6-4+.
What are the key properties of 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol has a molecular weight of 463.40 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-[6-[2-(2-hydroxyethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol is sourced from PubChem (CID 150795085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).