(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C18H8ClF3N2O2S — CID 24633071

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 24633071) has the molecular formula C18H8ClF3N2O2S and a molecular weight of 408.79 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
• PubChem CID: 24633071
• Molecular Formula: C18H8ClF3N2O2S
• Molecular Weight: 408.79 g/mol
• Exact Mass: 407.99
• IUPAC Name: (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1
• InChI: InChI=1S/C18H8ClF3N2O2S/c19-12-4-9(5-14-16(12)26-8-25-14)3-10(7-23)17-24-13-6-11(18(20,21)22)1-2-15(13)27-17/h1-6H,8H2/b10-3+
• InChIKey: RSQRMDQMSZSSHS-XCVCLJGOSA-N
• XLogP: 5.76
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.79
LogP ≤ 5	5.76
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 (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 24633071) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1.

What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The InChIKey is RSQRMDQMSZSSHS-XCVCLJGOSA-N. The full InChI is InChI=1S/C18H8ClF3N2O2S/c19-12-4-9(5-14-16(12)26-8-25-14)3-10(7-23)17-24-13-6-11(18(20,21)22)1-2-15(13)27-17/h1-6H,8H2/b10-3+.

What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 408.79 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 24633071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).