(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide

C20H20F2N4O3S — CID 24651740

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 24651740) has the molecular formula C20H20F2N4O3S and a molecular weight of 434.47 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 24651740
• Molecular Formula: C20H20F2N4O3S
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.12
• IUPAC Name: (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CCOc1cc(/C=C/C(=O)Nc2nc(C)c(-c3nccn3C)s2)ccc1OC(F)F
• InChI: InChI=1S/C20H20F2N4O3S/c1-4-28-15-11-13(5-7-14(15)29-19(21)22)6-8-16(27)25-20-24-12(2)17(30-20)18-23-9-10-26(18)3/h5-11,19H,4H2,1-3H3,(H,24,25,27)/b8-6+
• InChIKey: MJRGERNMDMHDAN-SOFGYWHQSA-N
• XLogP: 4.50
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide (CID 24651740) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2nc(C)c(-c3nccn3C)s2)ccc1OC(F)F.

What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is MJRGERNMDMHDAN-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H20F2N4O3S/c1-4-28-15-11-13(5-7-14(15)29-19(21)22)6-8-16(27)25-20-24-12(2)17(30-20)18-23-9-10-26(18)3/h5-11,19H,4H2,1-3H3,(H,24,25,27)/b8-6+.

What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 434.47 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 24651740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).