(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C19H12F4N2O2S — CID 8895529

About (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 8895529) has the molecular formula C19H12F4N2O2S and a molecular weight of 408.38 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 8895529
• Molecular Formula: C19H12F4N2O2S
• Molecular Weight: 408.38 g/mol
• Exact Mass: 408.06
• IUPAC Name: (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1
• InChI: InChI=1S/C19H12F4N2O2S/c20-14-7-4-12(9-15(14)21)16-10-28-19(24-16)25-17(26)8-3-11-1-5-13(6-2-11)27-18(22)23/h1-10,18H,(H,24,25,26)/b8-3+
• InChIKey: DISMOTPVDIKZEB-FPYGCLRLSA-N
• XLogP: 5.34
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.38
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 8895529) is (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(OC(F)F)cc1)Nc1nc(-c2ccc(F)c(F)c2)cs1.

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

The InChIKey is DISMOTPVDIKZEB-FPYGCLRLSA-N. The full InChI is InChI=1S/C19H12F4N2O2S/c20-14-7-4-12(9-15(14)21)16-10-28-19(24-16)25-17(26)8-3-11-1-5-13(6-2-11)27-18(22)23/h1-10,18H,(H,24,25,26)/b8-3+.

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

(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 408.38 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 8895529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).