3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C18H9F3N2O2S — CID 3420463

About 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 3420463) has the molecular formula C18H9F3N2O2S and a molecular weight of 374.34 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3420463
• Molecular Formula: C18H9F3N2O2S
• Molecular Weight: 374.34 g/mol
• Exact Mass: 374.03
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1
• InChI: InChI=1S/C18H9F3N2O2S/c19-18(20,21)12-2-4-16-13(7-12)23-17(26-16)11(8-22)5-10-1-3-14-15(6-10)25-9-24-14/h1-7H,9H2
• InChIKey: WAKPCDKJJLTZFD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.34
LogP ≤ 5	5.11
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 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 3420463) is 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The InChIKey is WAKPCDKJJLTZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N2O2S/c19-18(20,21)12-2-4-16-13(7-12)23-17(26-16)11(8-22)5-10-1-3-14-15(6-10)25-9-24-14/h1-7H,9H2.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 374.34 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3420463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).