1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone

C21H16FN3O2S2 — CID 16858595

IUPAC1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)c3nc(C)sc23)c1
InChIInChI=1S/C21H16FN3O2S2/c1-12-23-19-20(29-12)18(14-4-3-5-16(10-14)27-2)24-25-21(19)28-11-17(26)13-6-8-15(22)9-7-13/h3-10H,11H2,1-2H3
InChIKeyIHFGYMZLHRYVQO-UHFFFAOYSA-N
MW425.51 g/mol
LogP5.18
Rot. Bonds6

About 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone

1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone (PubChem CID 16858595) has the molecular formula C21H16FN3O2S2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
PubChem CID16858595
Molecular FormulaC21H16FN3O2S2
Molecular Weight425.51 g/mol
Exact Mass425.07
IUPAC Name1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
SMILESCOc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)c3nc(C)sc23)c1
InChIInChI=1S/C21H16FN3O2S2/c1-12-23-19-20(29-12)18(14-4-3-5-16(10-14)27-2)24-25-21(19)28-11-17(26)13-6-8-15(22)9-7-13/h3-10H,11H2,1-2H3
InChIKeyIHFGYMZLHRYVQO-UHFFFAOYSA-N
XLogP5.18
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 16858419
2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-phenylethanone
CID 16858508
5-[2-(4-fluorophenyl)-2-oxoethyl]-7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906612
ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
CID 16858602
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858551
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 16858413
1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858507
7-(3-methoxyphenyl)-2-methyl-5-[2-(4-methylphenyl)-2-oxoethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906613
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858434
N-(3-methoxyphenyl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858239
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
N-(4-fluorophenyl)-2-[7-(3-methoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802343

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone (CID 16858595) is 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone is COc1cccc(-c2nnc(SCC(=O)c3ccc(F)cc3)c3nc(C)sc23)c1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
The InChIKey is IHFGYMZLHRYVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O2S2/c1-12-23-19-20(29-12)18(14-4-3-5-16(10-14)27-2)24-25-21(19)28-11-17(26)13-6-8-15(22)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone has a molecular weight of 425.51 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone is sourced from PubChem (CID 16858595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).