1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one

C25H24F3NO3S — CID 67418256

About 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one

1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 67418256) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one
• PubChem CID: 67418256
• Molecular Formula: C25H24F3NO3S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.14
• IUPAC Name: 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one
• SMILES: COCOc1ccc(C(=O)C=Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C
• InChI: InChI=1S/C25H24F3NO3S/c1-15(2)23-22(33-24(29-23)17-5-8-19(9-6-17)25(26,27)28)12-10-20(30)18-7-11-21(16(3)13-18)32-14-31-4/h5-13,15H,14H2,1-4H3
• InChIKey: OGFBGZJHMMKJHG-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 48.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one (CID 67418256) is 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one is COCOc1ccc(C(=O)C=Cc2sc(-c3ccc(C(F)(F)F)cc3)nc2C(C)C)cc1C.

What is the InChIKey of 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?

The InChIKey is OGFBGZJHMMKJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-15(2)23-22(33-24(29-23)17-5-8-19(9-6-17)25(26,27)28)12-10-20(30)18-7-11-21(16(3)13-18)32-14-31-4/h5-13,15H,14H2,1-4H3.

What are the key properties of 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one?

1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 475.53 g/mol, XLogP of 7.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(methoxymethoxy)-3-methylphenyl]-3-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 67418256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).