methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate

C22H19N3O3S2 — CID 16858523

IUPACmethyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc(OC)cc3)c3sc(C)nc23)cc1
InChIInChI=1S/C22H19N3O3S2/c1-13-23-19-20(30-13)18(15-8-10-17(27-2)11-9-15)24-25-21(19)29-12-14-4-6-16(7-5-14)22(26)28-3/h4-11H,12H2,1-3H3
InChIKeyJPFRAZFUCMMZHE-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.15
Rot. Bonds6

About methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate

methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate (PubChem CID 16858523) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate
PubChem CID16858523
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Namemethyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnc(-c3ccc(OC)cc3)c3sc(C)nc23)cc1
InChIInChI=1S/C22H19N3O3S2/c1-13-23-19-20(30-13)18(15-8-10-17(27-2)11-9-15)24-25-21(19)29-12-14-4-6-16(7-5-14)22(26)28-3/h4-11H,12H2,1-3H3
InChIKeyJPFRAZFUCMMZHE-UHFFFAOYSA-N
XLogP5.15
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
CID 16858646
methyl 5-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanylmethyl]furan-2-carboxylate
CID 16858153
1-(2,4-dimethylphenyl)-2-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858507
1-(4-fluorophenyl)-2-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]ethanone
CID 16858595
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
methyl 4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2617454
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 16858791
ethyl 4-[[7-(3-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-3-oxobutanoate
CID 16858602
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate (CID 16858523) is methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnc(-c3ccc(OC)cc3)c3sc(C)nc23)cc1.
What is the InChIKey of methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate?
The InChIKey is JPFRAZFUCMMZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c1-13-23-19-20(30-13)18(15-8-10-17(27-2)11-9-15)24-25-21(19)29-12-14-4-6-16(7-5-14)22(26)28-3/h4-11H,12H2,1-3H3.
What are the key properties of methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate?
methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate has a molecular weight of 437.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 16858523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).