5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C21H17N3O3S — CID 16905920

IUPAC5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(C(=O)Cn2nc(-c3ccccc3)c3sc(C)nc3c2=O)c1
InChIInChI=1S/C21H17N3O3S/c1-13-22-19-20(28-13)18(14-7-4-3-5-8-14)23-24(21(19)26)12-17(25)15-9-6-10-16(11-15)27-2/h3-11H,12H2,1-2H3
InChIKeyDSWQMRRARMBFNT-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.72
Rot. Bonds5

About 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16905920) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16905920
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(C(=O)Cn2nc(-c3ccccc3)c3sc(C)nc3c2=O)c1
InChIInChI=1S/C21H17N3O3S/c1-13-22-19-20(28-13)18(14-7-4-3-5-8-14)23-24(21(19)26)12-17(25)15-9-6-10-16(11-15)27-2/h3-11H,12H2,1-2H3
InChIKeyDSWQMRRARMBFNT-UHFFFAOYSA-N
XLogP3.72
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16905920) is 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1cccc(C(=O)Cn2nc(-c3ccccc3)c3sc(C)nc3c2=O)c1.
What is the InChIKey of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is DSWQMRRARMBFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-13-22-19-20(28-13)18(14-7-4-3-5-8-14)23-24(21(19)26)12-17(25)15-9-6-10-16(11-15)27-2/h3-11H,12H2,1-2H3.
What are the key properties of 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 391.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16905920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).