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

C21H18FN3O3S — CID 16906389

IUPAC7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccccc3F)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C21H18FN3O3S/c1-12-23-19-20(29-12)18(13-8-9-16(27-2)17(10-13)28-3)24-25(21(19)26)11-14-6-4-5-7-15(14)22/h4-10H,11H2,1-3H3
InChIKeyIFQWKGIQEBVSGB-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.03
Rot. Bonds5

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

7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906389) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906389
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccccc3F)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C21H18FN3O3S/c1-12-23-19-20(29-12)18(13-8-9-16(27-2)17(10-13)28-3)24-25(21(19)26)11-14-6-4-5-7-15(14)22/h4-10H,11H2,1-3H3
InChIKeyIFQWKGIQEBVSGB-UHFFFAOYSA-N
XLogP4.03
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906389) is 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1ccc(-c2nn(Cc3ccccc3F)c(=O)c3nc(C)sc23)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is IFQWKGIQEBVSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-12-23-19-20(29-12)18(13-8-9-16(27-2)17(10-13)28-3)24-25(21(19)26)11-14-6-4-5-7-15(14)22/h4-10H,11H2,1-3H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 411.46 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-5-[(2-fluorophenyl)methyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).