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

C21H16FN3O3S — CID 16906612

IUPAC5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn(CC(=O)c3ccc(F)cc3)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C21H16FN3O3S/c1-12-23-19-20(29-12)18(14-4-3-5-16(10-14)28-2)24-25(21(19)27)11-17(26)13-6-8-15(22)9-7-13/h3-10H,11H2,1-2H3
InChIKeyDARZOFMDDVDQOZ-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.86
Rot. Bonds5

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

5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906612) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906612
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1cccc(-c2nn(CC(=O)c3ccc(F)cc3)c(=O)c3nc(C)sc23)c1
InChIInChI=1S/C21H16FN3O3S/c1-12-23-19-20(29-12)18(14-4-3-5-16(10-14)28-2)24-25(21(19)27)11-17(26)13-6-8-15(22)9-7-13/h3-10H,11H2,1-2H3
InChIKeyDARZOFMDDVDQOZ-UHFFFAOYSA-N
XLogP3.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-(3-methoxyphenyl)-2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906613
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802343
N-[(4-fluorophenyl)methyl]-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906571
5-[2-(3-methoxyphenyl)-2-oxoethyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905920
5-[2-(4-chlorophenyl)-2-oxoethyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906320
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N,N-di(propan-2-yl)acetamide
CID 16906603
1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858595
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-phenylacetamide
CID 16906534
2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16906574
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16812691
7-(3-methoxyphenyl)-2-methyl-5-[(3-methylphenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906585
7-(3-methoxyphenyl)-2-methyl-5-(naphthalen-1-ylmethyl)-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906592

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906612) is 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1cccc(-c2nn(CC(=O)c3ccc(F)cc3)c(=O)c3nc(C)sc23)c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is DARZOFMDDVDQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-12-23-19-20(29-12)18(14-4-3-5-16(10-14)28-2)24-25(21(19)27)11-17(26)13-6-8-15(22)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 409.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).