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

C22H24BrFN2O3S — CID 172603492

IUPAC2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol
SMILESCOc1c(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)ccc(O)c1Br
InChIInChI=1S/C22H24BrFN2O3S/c1-14-12-16-19(13-17(14)26(2)9-11-29-10-8-24)30-20(25-16)7-5-15-4-6-18(27)21(23)22(15)28-3/h4-7,12-13,27H,8-11H2,1-3H3/b7-5+
InChIKeyKAAYZXXWSZJELV-FNORWQNLSA-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]-3-methoxyphenol

2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol (PubChem CID 172603492) 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]-3-methoxyphenol.

Molecular Properties

Compound Name2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol
PubChem CID172603492
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]-3-methoxyphenol
SMILESCOc1c(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)ccc(O)c1Br
InChIInChI=1S/C22H24BrFN2O3S/c1-14-12-16-19(13-17(14)26(2)9-11-29-10-8-24)30-20(25-16)7-5-15-4-6-18(27)21(23)22(15)28-3/h4-7,12-13,27H,8-11H2,1-3H3/b7-5+
InChIKeyKAAYZXXWSZJELV-FNORWQNLSA-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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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]-3-methoxyphenol?
The IUPAC name of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol (CID 172603492) is 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-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]-3-methoxyphenol?
The canonical SMILES for 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol is COc1c(/C=C/c2nc3cc(C)c(N(C)CCOCCF)cc3s2)ccc(O)c1Br.
What is the InChIKey of 2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-methoxyphenol?
The InChIKey is KAAYZXXWSZJELV-FNORWQNLSA-N. The full InChI is InChI=1S/C22H24BrFN2O3S/c1-14-12-16-19(13-17(14)26(2)9-11-29-10-8-24)30-20(25-16)7-5-15-4-6-18(27)21(23)22(15)28-3/h4-7,12-13,27H,8-11H2,1-3H3/b7-5+.
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]-3-methoxyphenol?
2-bromo-4-[(E)-2-[6-[2-(2-fluoroethoxy)ethyl-methylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-3-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]-3-methoxyphenol is sourced from PubChem (CID 172603492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).