5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole

C21H15ClFN3S2 — CID 18562794

IUPAC5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2ccc(Cl)cc2)nn1
InChIInChI=1S/C21H15ClFN3S2/c1-13-20(28-21(24-13)15-4-8-17(23)9-5-15)18-10-11-19(26-25-18)27-12-14-2-6-16(22)7-3-14/h2-11H,12H2,1H3
InChIKeyKULJYXYEHBDTHF-UHFFFAOYSA-N
MW427.96 g/mol
LogP6.66
Rot. Bonds5

About 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole

5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (PubChem CID 18562794) has the molecular formula C21H15ClFN3S2 and a molecular weight of 427.96 g/mol. Its IUPAC name is 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
PubChem CID18562794
Molecular FormulaC21H15ClFN3S2
Molecular Weight427.96 g/mol
Exact Mass427.04
IUPAC Name5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2ccc(Cl)cc2)nn1
InChIInChI=1S/C21H15ClFN3S2/c1-13-20(28-21(24-13)15-4-8-17(23)9-5-15)18-10-11-19(26-25-18)27-12-14-2-6-16(22)7-3-14/h2-11H,12H2,1H3
InChIKeyKULJYXYEHBDTHF-UHFFFAOYSA-N
XLogP6.66
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The IUPAC name of 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (CID 18562794) is 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2ccc(Cl)cc2)nn1.
What is the InChIKey of 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The InChIKey is KULJYXYEHBDTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3S2/c1-13-20(28-21(24-13)15-4-8-17(23)9-5-15)18-10-11-19(26-25-18)27-12-14-2-6-16(22)7-3-14/h2-11H,12H2,1H3.
What are the key properties of 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole has a molecular weight of 427.96 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-chlorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 18562794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).