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

C21H14F3N3S2 — CID 121031442

IUPAC5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2cc(F)cc(F)c2)nn1
InChIInChI=1S/C21H14F3N3S2/c1-12-20(29-21(25-12)14-2-4-15(22)5-3-14)18-6-7-19(27-26-18)28-11-13-8-16(23)10-17(24)9-13/h2-10H,11H2,1H3
InChIKeyKSIOOAJBEJZATE-UHFFFAOYSA-N
MW429.49 g/mol
LogP6.29
Rot. Bonds5

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

5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (PubChem CID 121031442) has the molecular formula C21H14F3N3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
PubChem CID121031442
Molecular FormulaC21H14F3N3S2
Molecular Weight429.49 g/mol
Exact Mass429.06
IUPAC Name5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2cc(F)cc(F)c2)nn1
InChIInChI=1S/C21H14F3N3S2/c1-12-20(29-21(25-12)14-2-4-15(22)5-3-14)18-6-7-19(27-26-18)28-11-13-8-16(23)10-17(24)9-13/h2-10H,11H2,1H3
InChIKeyKSIOOAJBEJZATE-UHFFFAOYSA-N
XLogP6.29
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The IUPAC name of 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole (CID 121031442) is 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole.
What is the SMILES notation for 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The canonical SMILES for 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is Cc1nc(-c2ccc(F)cc2)sc1-c1ccc(SCc2cc(F)cc(F)c2)nn1.
What is the InChIKey of 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
The InChIKey is KSIOOAJBEJZATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3S2/c1-12-20(29-21(25-12)14-2-4-15(22)5-3-14)18-6-7-19(27-26-18)28-11-13-8-16(23)10-17(24)9-13/h2-10H,11H2,1H3.
What are the key properties of 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole?
5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole has a molecular weight of 429.49 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3,5-difluorophenyl)methylsulfanyl]pyridazin-3-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole is sourced from PubChem (CID 121031442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).