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

C26H21N3O4S — CID 11305951

IUPACN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)Cc5ccccc5)sc4c3)c2cc1OC
InChIInChI=1S/C26H21N3O4S/c1-31-22-14-18-20(15-23(22)32-2)27-11-10-21(18)33-17-8-9-19-24(13-17)34-26(28-19)29-25(30)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,28,29,30)
InChIKeyYZENPKZLUFXKQO-UHFFFAOYSA-N
MW471.54 g/mol
LogP5.84
Rot. Bonds7

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

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide (PubChem CID 11305951) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide
PubChem CID11305951
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)Cc5ccccc5)sc4c3)c2cc1OC
InChIInChI=1S/C26H21N3O4S/c1-31-22-14-18-20(15-23(22)32-2)27-11-10-21(18)33-17-8-9-19-24(13-17)34-26(28-19)29-25(30)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,28,29,30)
InChIKeyYZENPKZLUFXKQO-UHFFFAOYSA-N
XLogP5.84
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide (CID 11305951) is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide is COc1cc2nccc(Oc3ccc4nc(NC(=O)Cc5ccccc5)sc4c3)c2cc1OC.
What is the InChIKey of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide?
The InChIKey is YZENPKZLUFXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-31-22-14-18-20(15-23(22)32-2)27-11-10-21(18)33-17-8-9-19-24(13-17)34-26(28-19)29-25(30)12-16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3,(H,28,29,30).
What are the key properties of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide?
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide has a molecular weight of 471.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11305951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).