2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide

C24H17F3N2O2S — CID 88927311

About 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide

2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide (PubChem CID 88927311) has the molecular formula C24H17F3N2O2S and a molecular weight of 454.47 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide
• PubChem CID: 88927311
• Molecular Formula: C24H17F3N2O2S
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.10
• IUPAC Name: 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide
• SMILES: COc1ccc2nc(-c3ccc(/C=C/c4ccc(NC(=O)C(F)(F)F)cc4)cc3)sc2c1
• InChI: InChI=1S/C24H17F3N2O2S/c1-31-19-12-13-20-21(14-19)32-22(29-20)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)28-23(30)24(25,26)27/h2-14H,1H3,(H,28,30)/b3-2+
• InChIKey: SPAODHJIGFBJLE-NSCUHMNNSA-N
• XLogP: 6.64
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide (CID 88927311) is 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide.

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

The canonical SMILES for 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide is COc1ccc2nc(-c3ccc(/C=C/c4ccc(NC(=O)C(F)(F)F)cc4)cc3)sc2c1.

What is the InChIKey of 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide?

The InChIKey is SPAODHJIGFBJLE-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H17F3N2O2S/c1-31-19-12-13-20-21(14-19)32-22(29-20)17-8-4-15(5-9-17)2-3-16-6-10-18(11-7-16)28-23(30)24(25,26)27/h2-14H,1H3,(H,28,30)/b3-2+.

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

2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide has a molecular weight of 454.47 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[4-[(E)-2-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]acetamide is sourced from PubChem (CID 88927311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).