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

C19H13ClFN3S2 — CID 16858392

IUPAC4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SCc3ccc(Cl)cc3)nnc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C19H13ClFN3S2/c1-11-22-17-18(26-11)16(13-4-8-15(21)9-5-13)23-24-19(17)25-10-12-2-6-14(20)7-3-12/h2-9H,10H2,1H3
InChIKeyGBDXQLZWOBBKCX-UHFFFAOYSA-N
MW401.92 g/mol
LogP6.15
Rot. Bonds4

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

4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine (PubChem CID 16858392) has the molecular formula C19H13ClFN3S2 and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
PubChem CID16858392
Molecular FormulaC19H13ClFN3S2
Molecular Weight401.92 g/mol
Exact Mass401.02
IUPAC Name4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine
SMILESCc1nc2c(SCc3ccc(Cl)cc3)nnc(-c3ccc(F)cc3)c2s1
InChIInChI=1S/C19H13ClFN3S2/c1-11-22-17-18(26-11)16(13-4-8-15(21)9-5-13)23-24-19(17)25-10-12-2-6-14(20)7-3-12/h2-9H,10H2,1H3
InChIKeyGBDXQLZWOBBKCX-UHFFFAOYSA-N
XLogP6.15
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine (CID 16858392) is 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine is Cc1nc2c(SCc3ccc(Cl)cc3)nnc(-c3ccc(F)cc3)c2s1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
The InChIKey is GBDXQLZWOBBKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3S2/c1-11-22-17-18(26-11)16(13-4-8-15(21)9-5-13)23-24-19(17)25-10-12-2-6-14(20)7-3-12/h2-9H,10H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine?
4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine has a molecular weight of 401.92 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfanyl]-7-(4-fluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazine is sourced from PubChem (CID 16858392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).