(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

C20H12F4N2O2S — CID 46806855

About (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 46806855) has the molecular formula C20H12F4N2O2S and a molecular weight of 420.39 g/mol. Its IUPAC name is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 46806855
• Molecular Formula: C20H12F4N2O2S
• Molecular Weight: 420.39 g/mol
• Exact Mass: 420.06
• IUPAC Name: (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(OC(F)F)cc1OC(F)F)c1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C20H12F4N2O2S/c21-19(22)27-15-7-6-13(17(9-15)28-20(23)24)8-14(10-25)18-26-16(11-29-18)12-4-2-1-3-5-12/h1-9,11,19-20H/b14-8+
• InChIKey: DHENHGFCXYUATQ-RIYZIHGNSA-N
• XLogP: 6.08
• TPSA: 55.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.39
LogP ≤ 5	6.08
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-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 46806855) is (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(OC(F)F)cc1OC(F)F)c1nc(-c2ccccc2)cs1.

What is the InChIKey of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is DHENHGFCXYUATQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H12F4N2O2S/c21-19(22)27-15-7-6-13(17(9-15)28-20(23)24)8-14(10-25)18-26-16(11-29-18)12-4-2-1-3-5-12/h1-9,11,19-20H/b14-8+.

What are the key properties of (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 420.39 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,4-bis(difluoromethoxy)phenyl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 46806855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).