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

C20H16FN3S2 — CID 16858791

IUPAC4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1ccc(-c2nnc(SCc3cccc(F)c3)c3nc(C)sc23)cc1
InChIInChI=1S/C20H16FN3S2/c1-12-6-8-15(9-7-12)17-19-18(22-13(2)26-19)20(24-23-17)25-11-14-4-3-5-16(21)10-14/h3-10H,11H2,1-2H3
InChIKeyRORQLKLPEWTLAL-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.80
Rot. Bonds4

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

4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 16858791) has the molecular formula C20H16FN3S2 and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID16858791
Molecular FormulaC20H16FN3S2
Molecular Weight381.50 g/mol
Exact Mass381.08
IUPAC Name4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1ccc(-c2nnc(SCc3cccc(F)c3)c3nc(C)sc23)cc1
InChIInChI=1S/C20H16FN3S2/c1-12-6-8-15(9-7-12)17-19-18(22-13(2)26-19)20(24-23-17)25-11-14-4-3-5-16(21)10-14/h3-10H,11H2,1-2H3
InChIKeyRORQLKLPEWTLAL-UHFFFAOYSA-N
XLogP5.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-thiophen-2-yl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858269
7-(3,4-dimethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyridazine
CID 16858646
5-[(3-fluorophenyl)methyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 16905984
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
7-(1,3-benzodioxol-5-yl)-4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858699
N-benzyl-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858773
4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazine
CID 16858150
N-(2,6-dimethylphenyl)-2-[[7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858434
ethyl 2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetate
CID 16858803
methyl 4-[[7-(4-methoxyphenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanylmethyl]benzoate
CID 16858523
2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 16858755

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine (CID 16858791) is 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine is Cc1ccc(-c2nnc(SCc3cccc(F)c3)c3nc(C)sc23)cc1.
What is the InChIKey of 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is RORQLKLPEWTLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3S2/c1-12-6-8-15(9-7-12)17-19-18(22-13(2)26-19)20(24-23-17)25-11-14-4-3-5-16(21)10-14/h3-10H,11H2,1-2H3.
What are the key properties of 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine?
4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 381.50 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylsulfanyl]-2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 16858791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).