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

C20H15FN4S2 — CID 16916875

IUPAC5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
SMILESCc1nc(-c2cccnc2)sc1-c1ccc(SCc2cccc(F)c2)nn1
InChIInChI=1S/C20H15FN4S2/c1-13-19(27-20(23-13)15-5-3-9-22-11-15)17-7-8-18(25-24-17)26-12-14-4-2-6-16(21)10-14/h2-11H,12H2,1H3
InChIKeyTWEHPQKLQFNTAT-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.40
Rot. Bonds5

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

5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole (PubChem CID 16916875) has the molecular formula C20H15FN4S2 and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
PubChem CID16916875
Molecular FormulaC20H15FN4S2
Molecular Weight394.50 g/mol
Exact Mass394.07
IUPAC Name5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole
SMILESCc1nc(-c2cccnc2)sc1-c1ccc(SCc2cccc(F)c2)nn1
InChIInChI=1S/C20H15FN4S2/c1-13-19(27-20(23-13)15-5-3-9-22-11-15)17-7-8-18(25-24-17)26-12-14-4-2-6-16(21)10-14/h2-11H,12H2,1H3
InChIKeyTWEHPQKLQFNTAT-UHFFFAOYSA-N
XLogP5.40
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole (CID 16916875) is 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole is Cc1nc(-c2cccnc2)sc1-c1ccc(SCc2cccc(F)c2)nn1.
What is the InChIKey of 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is TWEHPQKLQFNTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4S2/c1-13-19(27-20(23-13)15-5-3-9-22-11-15)17-7-8-18(25-24-17)26-12-14-4-2-6-16(21)10-14/h2-11H,12H2,1H3.
What are the key properties of 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole?
5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 394.50 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3-fluorophenyl)methylsulfanyl]pyridazin-3-yl]-4-methyl-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 16916875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).