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

C26H21N3O4S — CID 11282834

IUPACN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)c5cccc(C)c5)sc4c3)c2cc1OC
InChIInChI=1S/C26H21N3O4S/c1-15-5-4-6-16(11-15)25(30)29-26-28-19-8-7-17(12-24(19)34-26)33-21-9-10-27-20-14-23(32-3)22(31-2)13-18(20)21/h4-14H,1-3H3,(H,28,29,30)
InChIKeySUQHDHNFHQJOTJ-UHFFFAOYSA-N
MW471.54 g/mol
LogP6.21
Rot. Bonds6

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

N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide (PubChem CID 11282834) 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]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide
PubChem CID11282834
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC NameN-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide
SMILESCOc1cc2nccc(Oc3ccc4nc(NC(=O)c5cccc(C)c5)sc4c3)c2cc1OC
InChIInChI=1S/C26H21N3O4S/c1-15-5-4-6-16(11-15)25(30)29-26-28-19-8-7-17(12-24(19)34-26)33-21-9-10-27-20-14-23(32-3)22(31-2)13-18(20)21/h4-14H,1-3H3,(H,28,29,30)
InChIKeySUQHDHNFHQJOTJ-UHFFFAOYSA-N
XLogP6.21
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 56.21
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]-3-methylbenzamide?
The IUPAC name of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide (CID 11282834) is N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide is COc1cc2nccc(Oc3ccc4nc(NC(=O)c5cccc(C)c5)sc4c3)c2cc1OC.
What is the InChIKey of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide?
The InChIKey is SUQHDHNFHQJOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-15-5-4-6-16(11-15)25(30)29-26-28-19-8-7-17(12-24(19)34-26)33-21-9-10-27-20-14-23(32-3)22(31-2)13-18(20)21/h4-14H,1-3H3,(H,28,29,30).
What are the key properties of N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide?
N-[6-(6,7-dimethoxyquinolin-4-yl)oxy-1,3-benzothiazol-2-yl]-3-methylbenzamide has a molecular weight of 471.54 g/mol, XLogP of 6.21, 6 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]-3-methylbenzamide is sourced from PubChem (CID 11282834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).