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

C24H20FN3OS2 — CID 16858413

IUPAC2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCc1nc2c(SCC(=O)c3ccc4c(c3)CCCC4)nnc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C24H20FN3OS2/c1-14-26-22-23(31-14)21(16-8-10-19(25)11-9-16)27-28-24(22)30-13-20(29)18-7-6-15-4-2-3-5-17(15)12-18/h6-12H,2-5,13H2,1H3
InChIKeyNQZBMHFIUKRJNY-UHFFFAOYSA-N
MW449.58 g/mol
LogP6.05
Rot. Bonds5

About 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

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 (PubChem CID 16858413) has the molecular formula C24H20FN3OS2 and a molecular weight of 449.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
PubChem CID16858413
Molecular FormulaC24H20FN3OS2
Molecular Weight449.58 g/mol
Exact Mass449.10
IUPAC Name2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
SMILESCc1nc2c(SCC(=O)c3ccc4c(c3)CCCC4)nnc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C24H20FN3OS2/c1-14-26-22-23(31-14)21(16-8-10-19(25)11-9-16)27-28-24(22)30-13-20(29)18-7-6-15-4-2-3-5-17(15)12-18/h6-12H,2-5,13H2,1H3
InChIKeyNQZBMHFIUKRJNY-UHFFFAOYSA-N
XLogP6.05
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858595
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16858382
N-[(4-fluorophenyl)methyl]-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858774
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858434
2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-phenylethanone
CID 16858508
1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858507
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 16858374
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16858755
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 16858791

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2c(SCC(=O)c3ccc4c(c3)CCCC4)nnc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 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?
The InChIKey is NQZBMHFIUKRJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3OS2/c1-14-26-22-23(31-14)21(16-8-10-19(25)11-9-16)27-28-24(22)30-13-20(29)18-7-6-15-4-2-3-5-17(15)12-18/h6-12H,2-5,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 449.58 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 16858413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).