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

C23H21N3O2S2 — CID 16858507

IUPAC1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)c3nc(C)sc23)cc1
InChIInChI=1S/C23H21N3O2S2/c1-13-5-10-18(14(2)11-13)19(27)12-29-23-21-22(30-15(3)24-21)20(25-26-23)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3
InChIKeyCQAWYHPDQZDCEC-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.66
Rot. Bonds6

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

1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone (PubChem CID 16858507) has the molecular formula C23H21N3O2S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
PubChem CID16858507
Molecular FormulaC23H21N3O2S2
Molecular Weight435.57 g/mol
Exact Mass435.11
IUPAC Name1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
SMILESCOc1ccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)c3nc(C)sc23)cc1
InChIInChI=1S/C23H21N3O2S2/c1-13-5-10-18(14(2)11-13)19(27)12-29-23-21-22(30-15(3)24-21)20(25-26-23)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3
InChIKeyCQAWYHPDQZDCEC-UHFFFAOYSA-N
XLogP5.66
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.66
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
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858595
2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16858755
methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate
CID 16858523
N-(2,5-dimethylphenyl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858093
ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
CID 16858602
2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858086
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
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
CID 16858646

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone (CID 16858507) is 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3ccc(C)cc3C)c3nc(C)sc23)cc1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
The InChIKey is CQAWYHPDQZDCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2/c1-13-5-10-18(14(2)11-13)19(27)12-29-23-21-22(30-15(3)24-21)20(25-26-23)16-6-8-17(28-4)9-7-16/h5-11H,12H2,1-4H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone?
1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone has a molecular weight of 435.57 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone is sourced from PubChem (CID 16858507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).