6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

C25H20FN3O3S — CID 44582236

IUPAC6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc2nccc(Oc3ccc4nc(NCc5ccc(F)cc5)sc4c3)c2cc1OC
InChIInChI=1S/C25H20FN3O3S/c1-30-22-12-18-20(13-23(22)31-2)27-10-9-21(18)32-17-7-8-19-24(11-17)33-25(29-19)28-14-15-3-5-16(26)6-4-15/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyKPXHZEWEYQTNHJ-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.41
Rot. Bonds7

About 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 44582236) has the molecular formula C25H20FN3O3S and a molecular weight of 461.52 g/mol. Its IUPAC name is 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID44582236
Molecular FormulaC25H20FN3O3S
Molecular Weight461.52 g/mol
Exact Mass461.12
IUPAC Name6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
SMILESCOc1cc2nccc(Oc3ccc4nc(NCc5ccc(F)cc5)sc4c3)c2cc1OC
InChIInChI=1S/C25H20FN3O3S/c1-30-22-12-18-20(13-23(22)31-2)27-10-9-21(18)32-17-7-8-19-24(11-17)33-25(29-19)28-14-15-3-5-16(26)6-4-15/h3-13H,14H2,1-2H3,(H,28,29)
InChIKeyKPXHZEWEYQTNHJ-UHFFFAOYSA-N
XLogP6.41
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine (CID 44582236) is 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine is COc1cc2nccc(Oc3ccc4nc(NCc5ccc(F)cc5)sc4c3)c2cc1OC.
What is the InChIKey of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is KPXHZEWEYQTNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O3S/c1-30-22-12-18-20(13-23(22)31-2)27-10-9-21(18)32-17-7-8-19-24(11-17)33-25(29-19)28-14-15-3-5-16(26)6-4-15/h3-13H,14H2,1-2H3,(H,28,29).
What are the key properties of 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine?
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 461.52 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 44582236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).