7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine

C20H14ClN3O2S2 — CID 16858699

IUPAC7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SCc3ccc(Cl)cc3)nnc(-c3ccc4c(c3)OCO4)c2s1
InChIInChI=1S/C20H14ClN3O2S2/c1-11-22-18-19(28-11)17(13-4-7-15-16(8-13)26-10-25-15)23-24-20(18)27-9-12-2-5-14(21)6-3-12/h2-8H,9-10H2,1H3
InChIKeyHMYXLKQGVSWTAO-UHFFFAOYSA-N
MW427.94 g/mol
LogP5.74
Rot. Bonds4

About 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine

7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 16858699) has the molecular formula C20H14ClN3O2S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID16858699
Molecular FormulaC20H14ClN3O2S2
Molecular Weight427.94 g/mol
Exact Mass427.02
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SCc3ccc(Cl)cc3)nnc(-c3ccc4c(c3)OCO4)c2s1
InChIInChI=1S/C20H14ClN3O2S2/c1-11-22-18-19(28-11)17(13-4-7-15-16(8-13)26-10-25-15)23-24-20(18)27-9-12-2-5-14(21)6-3-12/h2-8H,9-10H2,1H3
InChIKeyHMYXLKQGVSWTAO-UHFFFAOYSA-N
XLogP5.74
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine with MolForge

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Related Compounds

2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 16858672
2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide
CID 16858730
7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
CID 16858646
N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858768
2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 16858686
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
CID 16858791
4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858150
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]acetamide
CID 16858243
methyl 5-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanylmethyl]furan-2-carboxylate
CID 16858153
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858269
4-(1,3-benzodioxol-5-yl)-2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazole
CID 68885515
4-(1,3-benzodioxol-5-ylmethylsulfanyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1177212

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine (CID 16858699) is 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine is Cc1nc2c(SCc3ccc(Cl)cc3)nnc(-c3ccc4c(c3)OCO4)c2s1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is HMYXLKQGVSWTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S2/c1-11-22-18-19(28-11)17(13-4-7-15-16(8-13)26-10-25-15)23-24-20(18)27-9-12-2-5-14(21)6-3-12/h2-8H,9-10H2,1H3.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 427.94 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 16858699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).