1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one

C25H18F3NOS — CID 58342169

About 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one

1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one (PubChem CID 58342169) has the molecular formula C25H18F3NOS and a molecular weight of 437.49 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
• PubChem CID: 58342169
• Molecular Formula: C25H18F3NOS
• Molecular Weight: 437.49 g/mol
• Exact Mass: 437.11
• IUPAC Name: 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
• SMILES: Cc1ccc2nc(-c3ccc(/C=C/c4ccc(CC(=O)C(F)(F)F)cc4)cc3)sc2c1
• InChI: InChI=1S/C25H18F3NOS/c1-16-2-13-21-22(14-16)31-24(29-21)20-11-9-18(10-12-20)4-3-17-5-7-19(8-6-17)15-23(30)25(26,27)28/h2-14H,15H2,1H3/b4-3+
• InChIKey: ZISGLFYJNANJRZ-ONEGZZNKSA-N
• XLogP: 7.12
• TPSA: 29.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.49
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one?

The IUPAC name of 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one (CID 58342169) is 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one.

What is the SMILES notation for 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one?

The canonical SMILES for 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one is Cc1ccc2nc(-c3ccc(/C=C/c4ccc(CC(=O)C(F)(F)F)cc4)cc3)sc2c1.

What is the InChIKey of 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one?

The InChIKey is ZISGLFYJNANJRZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C25H18F3NOS/c1-16-2-13-21-22(14-16)31-24(29-21)20-11-9-18(10-12-20)4-3-17-5-7-19(8-6-17)15-23(30)25(26,27)28/h2-14H,15H2,1H3/b4-3+.

What are the key properties of 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one?

1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one has a molecular weight of 437.49 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one is sourced from PubChem (CID 58342169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).