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

C21H18N4OS2 — CID 8543404

IUPAC2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(C)c(-c3ccc(SCc4cccnc4)nn3)s2)c1
InChIInChI=1S/C21H18N4OS2/c1-14-20(28-21(23-14)16-6-3-7-17(11-16)26-2)18-8-9-19(25-24-18)27-13-15-5-4-10-22-12-15/h3-12H,13H2,1-2H3
InChIKeyKAJGZMYFRHNCHB-UHFFFAOYSA-N
MW406.54 g/mol
LogP5.27
Rot. Bonds6

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

2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole (PubChem CID 8543404) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole
PubChem CID8543404
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole
SMILESCOc1cccc(-c2nc(C)c(-c3ccc(SCc4cccnc4)nn3)s2)c1
InChIInChI=1S/C21H18N4OS2/c1-14-20(28-21(23-14)16-6-3-7-17(11-16)26-2)18-8-9-19(25-24-18)27-13-15-5-4-10-22-12-15/h3-12H,13H2,1-2H3
InChIKeyKAJGZMYFRHNCHB-UHFFFAOYSA-N
XLogP5.27
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole (CID 8543404) is 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole is COc1cccc(-c2nc(C)c(-c3ccc(SCc4cccnc4)nn3)s2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole?
The InChIKey is KAJGZMYFRHNCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-14-20(28-21(23-14)16-6-3-7-17(11-16)26-2)18-8-9-19(25-24-18)27-13-15-5-4-10-22-12-15/h3-12H,13H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole?
2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole has a molecular weight of 406.54 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-4-methyl-5-[6-(pyridin-3-ylmethylsulfanyl)pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 8543404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).