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

C21H22BrFN2O2S — CID 150061283

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
InChIKeyDNIUWFPIILLQAU-GQCTYLIASA-N
MW465.39 g/mol
LogP5.67
Rot. Bonds8

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

2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol (PubChem CID 150061283) has the molecular formula C21H22BrFN2O2S and a molecular weight of 465.39 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
PubChem CID150061283
Molecular FormulaC21H22BrFN2O2S
Molecular Weight465.39 g/mol
Exact Mass464.06
IUPAC Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1N(C)CCOCCF
InChIInChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+
InChIKeyDNIUWFPIILLQAU-GQCTYLIASA-N
XLogP5.67
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.67
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-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol (CID 150061283) is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)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-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol is Cc1cc2nc(/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-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The InChIKey is DNIUWFPIILLQAU-GQCTYLIASA-N. The full InChI is InChI=1S/C21H22BrFN2O2S/c1-14-11-17-20(13-18(14)25(2)8-10-27-9-7-23)28-21(24-17)6-4-15-3-5-19(26)16(22)12-15/h3-6,11-13,26H,7-10H2,1-2H3/b6-4+.
What are the key properties of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol has a molecular weight of 465.39 g/mol, XLogP of 5.67, 8 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-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol is sourced from PubChem (CID 150061283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).