7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine

C22H21N3O2S2 — CID 16858646

IUPAC7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
SMILESCOc1ccc(-c2nnc(SCc3ccc(C)cc3)c3nc(C)sc23)cc1OC
InChIInChI=1S/C22H21N3O2S2/c1-13-5-7-15(8-6-13)12-28-22-20-21(29-14(2)23-20)19(24-25-22)16-9-10-17(26-3)18(11-16)27-4/h5-11H,12H2,1-4H3
InChIKeyXEDUDEYQTOYVSX-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.68
Rot. Bonds6

About 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine

7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 16858646) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID16858646
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
SMILESCOc1ccc(-c2nnc(SCc3ccc(C)cc3)c3nc(C)sc23)cc1OC
InChIInChI=1S/C22H21N3O2S2/c1-13-5-7-15(8-6-13)12-28-22-20-21(29-14(2)23-20)19(24-25-22)16-9-10-17(26-3)18(11-16)27-4/h5-11H,12H2,1-4H3
InChIKeyXEDUDEYQTOYVSX-UHFFFAOYSA-N
XLogP5.68
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 16858791
methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate
CID 16858523
7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858699
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858507
methyl 5-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanylmethyl]furan-2-carboxylate
CID 16858153
2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-phenylethanone
CID 16858508
N-[(4-fluorophenyl)methyl]-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858774
2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 16858382
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-[(2-chlorophenyl)methylsulfanyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858150
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858551

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine (CID 16858646) is 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine is COc1ccc(-c2nnc(SCc3ccc(C)cc3)c3nc(C)sc23)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is XEDUDEYQTOYVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-13-5-7-15(8-6-13)12-28-22-20-21(29-14(2)23-20)19(24-25-22)16-9-10-17(26-3)18(11-16)27-4/h5-11H,12H2,1-4H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine?
7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 423.56 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 16858646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).