5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

C21H17Cl2N3O3S — CID 16906426

IUPAC5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C21H17Cl2N3O3S/c1-11-24-19-20(30-11)18(12-5-7-16(28-2)17(8-12)29-3)25-26(21(19)27)10-13-4-6-14(22)9-15(13)23/h4-9H,10H2,1-3H3
InChIKeyYLSZJPVDKPRYIT-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.20
Rot. Bonds5

About 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one

5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (PubChem CID 16906426) has the molecular formula C21H17Cl2N3O3S and a molecular weight of 462.36 g/mol. Its IUPAC name is 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
PubChem CID16906426
Molecular FormulaC21H17Cl2N3O3S
Molecular Weight462.36 g/mol
Exact Mass461.04
IUPAC Name5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
SMILESCOc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(=O)c3nc(C)sc23)cc1OC
InChIInChI=1S/C21H17Cl2N3O3S/c1-11-24-19-20(30-11)18(12-5-7-16(28-2)17(8-12)29-3)25-26(21(19)27)10-13-4-6-14(22)9-15(13)23/h4-9H,10H2,1-3H3
InChIKeyYLSZJPVDKPRYIT-UHFFFAOYSA-N
XLogP5.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906416
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-propan-2-ylacetamide
CID 16906397
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16802305
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(4-fluorophenyl)acetamide
CID 16906340
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906367
7-(3,4-dimethoxyphenyl)-2-methyl-5-[(1R)-1-phenylethyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 40884943
5-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 71692732
N-(4-acetylphenyl)-2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]acetamide
CID 16906361
2-[7-(4-chlorophenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 16906050
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(3-fluorophenyl)acetamide
CID 16906339
2-[7-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-[1,3]thiazolo[4,5-d]pyridazin-5-yl]-N-(2-ethoxyphenyl)acetamide
CID 16906345
7-(4-chlorophenyl)-2-methyl-5-[(3-nitrophenyl)methyl]-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16906091

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one (CID 16906426) is 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is COc1ccc(-c2nn(Cc3ccc(Cl)cc3Cl)c(=O)c3nc(C)sc23)cc1OC.
What is the InChIKey of 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
The InChIKey is YLSZJPVDKPRYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3S/c1-11-24-19-20(30-11)18(12-5-7-16(28-2)17(8-12)29-3)25-26(21(19)27)10-13-4-6-14(22)9-15(13)23/h4-9H,10H2,1-3H3.
What are the key properties of 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one?
5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one has a molecular weight of 462.36 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dichlorophenyl)methyl]-7-(3,4-dimethoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 16906426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).