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

C20H20BrFN2O2S — CID 172603568

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1NCCOCCF
InChIInChI=1S/C20H20BrFN2O2S/c1-13-10-17-19(12-16(13)23-7-9-26-8-6-22)27-20(24-17)5-3-14-2-4-18(25)15(21)11-14/h2-5,10-12,23,25H,6-9H2,1H3/b5-3+
InChIKeyXRXLMMRIUIEFGK-HWKANZROSA-N
MW451.36 g/mol
LogP5.64
Rot. Bonds8

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

2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol (PubChem CID 172603568) has the molecular formula C20H20BrFN2O2S and a molecular weight of 451.36 g/mol. Its IUPAC name is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
PubChem CID172603568
Molecular FormulaC20H20BrFN2O2S
Molecular Weight451.36 g/mol
Exact Mass450.04
IUPAC Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
SMILESCc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1NCCOCCF
InChIInChI=1S/C20H20BrFN2O2S/c1-13-10-17-19(12-16(13)23-7-9-26-8-6-22)27-20(24-17)5-3-14-2-4-18(25)15(21)11-14/h2-5,10-12,23,25H,6-9H2,1H3/b5-3+
InChIKeyXRXLMMRIUIEFGK-HWKANZROSA-N
XLogP5.64
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.36
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]phenyl] N,N-dimethylcarbamate;N,N-dimethylcarbamoyl chloride
CID 157308510
2-[2-[(2,5-dimethyl-1,3-benzothiazol-6-yl)amino]ethoxy]ethanol
CID 172603550
2-bromo-4-[(E)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]ethenyl]phenol
CID 150250328
2-bromo-4-[(E)-2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-6-methoxyphenol
CID 135752315
2-[4-[(E)-2-[6-[2-[2-(2-fluoroethoxy)ethoxy]ethylamino]-3-pyridinyl]ethenyl]phenyl]-1,3-benzothiazol-6-ol
CID 152974132
2-[2-[3-methoxy-4-(3-methylbutoxy)phenyl]ethenyl]-5,6-dimethyl-1,3-benzothiazole
CID 3921708
2-methoxy-4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135556589
4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N-methylaniline
CID 91048351
[4-[2-[5-bromo-6-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]phenyl] acetate
CID 90977790
3-[4-[4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)buta-1,3-dienyl]anilino]propan-1-ol
CID 123386577
4-[(E)-2-(6-methoxy-1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 135556592
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 3943071

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol (CID 172603568) is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol.
What is the SMILES notation for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol is Cc1cc2nc(/C=C/c3ccc(O)c(Br)c3)sc2cc1NCCOCCF.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
The InChIKey is XRXLMMRIUIEFGK-HWKANZROSA-N. The full InChI is InChI=1S/C20H20BrFN2O2S/c1-13-10-17-19(12-16(13)23-7-9-26-8-6-22)27-20(24-17)5-3-14-2-4-18(25)15(21)11-14/h2-5,10-12,23,25H,6-9H2,1H3/b5-3+.
What are the key properties of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol?
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol has a molecular weight of 451.36 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 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)ethylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol is sourced from PubChem (CID 172603568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).