2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile

C25H17F3N2O2S — CID 4679244

About 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile (PubChem CID 4679244) has the molecular formula C25H17F3N2O2S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
• PubChem CID: 4679244
• Molecular Formula: C25H17F3N2O2S
• Molecular Weight: 466.48 g/mol
• Exact Mass: 466.10
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile
• SMILES: COc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H17F3N2O2S/c1-31-22-13-16(11-18(14-29)24-30-20-7-2-3-8-23(20)33-24)9-10-21(22)32-15-17-5-4-6-19(12-17)25(26,27)28/h2-13H,15H2,1H3
• InChIKey: MQRKVWOAOBXXAG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.48
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile (CID 4679244) is 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3s2)ccc1OCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?

The InChIKey is MQRKVWOAOBXXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O2S/c1-31-22-13-16(11-18(14-29)24-30-20-7-2-3-8-23(20)33-24)9-10-21(22)32-15-17-5-4-6-19(12-17)25(26,27)28/h2-13H,15H2,1H3.

What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile?

2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile has a molecular weight of 466.48 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 4679244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).