3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one

C24H24F3NO3S — CID 23549134

About 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one

3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one (PubChem CID 23549134) has the molecular formula C24H24F3NO3S and a molecular weight of 463.52 g/mol. Its IUPAC name is 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one.

Molecular Properties

• Compound Name: 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
• PubChem CID: 23549134
• Molecular Formula: C24H24F3NO3S
• Molecular Weight: 463.52 g/mol
• Exact Mass: 463.14
• IUPAC Name: 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one
• SMILES: CC(=O)C(C)(C)OCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
• InChI: InChI=1S/C24H24F3NO3S/c1-15-21(32-22(28-15)18-8-10-19(11-9-18)24(25,26)27)14-30-20-7-5-6-17(12-20)13-31-23(3,4)16(2)29/h5-12H,13-14H2,1-4H3
• InChIKey: MGTKBSNCCMIXTF-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.52
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one?

The IUPAC name of 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one (CID 23549134) is 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one.

What is the SMILES notation for 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one?

The canonical SMILES for 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one is CC(=O)C(C)(C)OCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1.

What is the InChIKey of 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one?

The InChIKey is MGTKBSNCCMIXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3S/c1-15-21(32-22(28-15)18-8-10-19(11-9-18)24(25,26)27)14-30-20-7-5-6-17(12-20)13-31-23(3,4)16(2)29/h5-12H,13-14H2,1-4H3.

What are the key properties of 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one?

3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one has a molecular weight of 463.52 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-3-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methoxy]butan-2-one is sourced from PubChem (CID 23549134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).