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

C22H24BrFN2O3S — CID 172603516

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc(Br)c1O
InChIInChI=1S/C22H24BrFN2O3S/c1-14-10-17-20(13-18(14)26(2)7-9-29-8-6-24)30-21(25-17)5-4-15-11-16(23)22(27)19(12-15)28-3/h4-5,10-13,27H,6-9H2,1-3H3/b5-4+
InChIKeyKAKQLLFVNRECPI-SNAWJCMRSA-N
MW495.41 g/mol
LogP5.67
Rot. Bonds9

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

2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol (PubChem CID 172603516) has the molecular formula C22H24BrFN2O3S and a molecular weight of 495.41 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]-6-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol
PubChem CID172603516
Molecular FormulaC22H24BrFN2O3S
Molecular Weight495.41 g/mol
Exact Mass494.07
IUPAC Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc(Br)c1O
InChIInChI=1S/C22H24BrFN2O3S/c1-14-10-17-20(13-18(14)26(2)7-9-29-8-6-24)30-21(25-17)5-4-15-11-16(23)22(27)19(12-15)28-3/h4-5,10-13,27H,6-9H2,1-3H3/b5-4+
InChIKeyKAKQLLFVNRECPI-SNAWJCMRSA-N
XLogP5.67
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromanyl-4-[(~{E})-2-[6-[2-(2-fluoranylethoxy)ethyl-methyl-amino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
CID 150061283
(2E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 135412258
2-Bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethyl]phenol
CID 166450922
2-[(E)-2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
CID 151059085
2-[(E)-2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
CID 152273757
[2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate
CID 152275927
2-[2-[3-bromo-4-(methoxymethoxy)phenyl]ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
CID 153365592
2-Bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenol
CID 153365596
2-[2-(3-bromo-4-methoxyphenyl)ethenyl]-N-[2-(2-fluoroethoxy)ethyl]-N,5-dimethyl-1,3-benzothiazol-6-amine
CID 156170496
[2-bromo-4-[2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]phenyl] N,N-dimethylcarbamate
CID 156170571
4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol
CID 172603487
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol
CID 172603492

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]-6-methoxyphenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol (CID 172603516) is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol.
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]-6-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol is COc1cc(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)cc(Br)c1O.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol?
The InChIKey is KAKQLLFVNRECPI-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H24BrFN2O3S/c1-14-10-17-20(13-18(14)26(2)7-9-29-8-6-24)30-21(25-17)5-4-15-11-16(23)22(27)19(12-15)28-3/h4-5,10-13,27H,6-9H2,1-3H3/b5-4+.
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]-6-methoxyphenol?
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol has a molecular weight of 495.41 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 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-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-6-methoxyphenol is sourced from PubChem (CID 172603516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).