2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole

C23H18F3N3OS2 — CID 16916846

IUPAC2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
SMILESCOc1ccccc1-c1nc(C)c(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)s1
InChIInChI=1S/C23H18F3N3OS2/c1-14-21(32-22(27-14)17-5-3-4-6-19(17)30-2)18-11-12-20(29-28-18)31-13-15-7-9-16(10-8-15)23(24,25)26/h3-12H,13H2,1-2H3
InChIKeyNLOAVNZNHHOVAQ-UHFFFAOYSA-N
MW473.55 g/mol
LogP6.90
Rot. Bonds6

About 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole

2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole (PubChem CID 16916846) has the molecular formula C23H18F3N3OS2 and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
PubChem CID16916846
Molecular FormulaC23H18F3N3OS2
Molecular Weight473.55 g/mol
Exact Mass473.08
IUPAC Name2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole
SMILESCOc1ccccc1-c1nc(C)c(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)s1
InChIInChI=1S/C23H18F3N3OS2/c1-14-21(32-22(27-14)17-5-3-4-6-19(17)30-2)18-11-12-20(29-28-18)31-13-15-7-9-16(10-8-15)23(24,25)26/h3-12H,13H2,1-2H3
InChIKeyNLOAVNZNHHOVAQ-UHFFFAOYSA-N
XLogP6.90
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole (CID 16916846) is 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole is COc1ccccc1-c1nc(C)c(-c2ccc(SCc3ccc(C(F)(F)F)cc3)nn2)s1.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
The InChIKey is NLOAVNZNHHOVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3OS2/c1-14-21(32-22(27-14)17-5-3-4-6-19(17)30-2)18-11-12-20(29-28-18)31-13-15-7-9-16(10-8-15)23(24,25)26/h3-12H,13H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole?
2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole has a molecular weight of 473.55 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-5-[6-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridazin-3-yl]-1,3-thiazole is sourced from PubChem (CID 16916846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).