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

C22H25FN2O3S — CID 172603487

IUPAC4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c(NCCCOCCF)cc3s2)ccc1O
InChIInChI=1S/C22H25FN2O3S/c1-15-12-18-21(14-17(15)24-9-3-10-28-11-8-23)29-22(25-18)7-5-16-4-6-19(26)20(13-16)27-2/h4-7,12-14,24,26H,3,8-11H2,1-2H3/b7-5+
InChIKeyFQHUQPZBRJLWIK-FNORWQNLSA-N
MW416.52 g/mol
LogP5.28
Rot. Bonds10

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

4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol (PubChem CID 172603487) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol
PubChem CID172603487
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2nc3cc(C)c(NCCCOCCF)cc3s2)ccc1O
InChIInChI=1S/C22H25FN2O3S/c1-15-12-18-21(14-17(15)24-9-3-10-28-11-8-23)29-22(25-18)7-5-16-4-6-19(26)20(13-16)27-2/h4-7,12-14,24,26H,3,8-11H2,1-2H3/b7-5+
InChIKeyFQHUQPZBRJLWIK-FNORWQNLSA-N
XLogP5.28
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.28
H-Bond Donors ≤ 52
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 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol (CID 172603487) is 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2nc3cc(C)c(NCCCOCCF)cc3s2)ccc1O.
What is the InChIKey of 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol?
The InChIKey is FQHUQPZBRJLWIK-FNORWQNLSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-15-12-18-21(14-17(15)24-9-3-10-28-11-8-23)29-22(25-18)7-5-16-4-6-19(26)20(13-16)27-2/h4-7,12-14,24,26H,3,8-11H2,1-2H3/b7-5+.
What are the key properties of 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol?
4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol has a molecular weight of 416.52 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[3-(2-fluoroethoxy)propylamino]-5-methyl-1,3-benzothiazol-2-yl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 172603487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).