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

C23H26BrFN2O2S — CID 172603499

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCC(C)c1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C23H26BrFN2O2S/c1-15(2)17-13-19-22(14-20(17)27(3)9-11-29-10-8-25)30-23(26-19)7-5-16-4-6-21(28)18(24)12-16/h4-7,12-15,28H,8-11H2,1-3H3/b7-5+
InChIKeyLYLIQSOJOUPHIA-FNORWQNLSA-N
MW493.44 g/mol
LogP6.48
Rot. Bonds9

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

2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol (PubChem CID 172603499) has the molecular formula C23H26BrFN2O2S and a molecular weight of 493.44 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol
PubChem CID172603499
Molecular FormulaC23H26BrFN2O2S
Molecular Weight493.44 g/mol
Exact Mass492.09
IUPAC Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCC(C)c1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C23H26BrFN2O2S/c1-15(2)17-13-19-22(14-20(17)27(3)9-11-29-10-8-25)30-23(26-19)7-5-16-4-6-21(28)18(24)12-16/h4-7,12-15,28H,8-11H2,1-3H3/b7-5+
InChIKeyLYLIQSOJOUPHIA-FNORWQNLSA-N
XLogP6.48
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.44
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol (CID 172603499) is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol.
What is the SMILES notation for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol is CC(C)c1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The InChIKey is LYLIQSOJOUPHIA-FNORWQNLSA-N. The full InChI is InChI=1S/C23H26BrFN2O2S/c1-15(2)17-13-19-22(14-20(17)27(3)9-11-29-10-8-25)30-23(26-19)7-5-16-4-6-21(28)18(24)12-16/h4-7,12-15,28H,8-11H2,1-3H3/b7-5+.
What are the key properties of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol?
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol has a molecular weight of 493.44 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-propan-2-yl-1,3-benzothiazol-2-yl]ethenyl]phenol is sourced from PubChem (CID 172603499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).