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

C21H18F2N2O3S — CID 18205332

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

(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 18205332) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 18205332
• Molecular Formula: C21H18F2N2O3S
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.10
• IUPAC Name: (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)sc2C)cc1
• InChI: InChI=1S/C21H18F2N2O3S/c1-13-19(15-6-10-16(27-2)11-7-15)25-21(29-13)24-18(26)12-5-14-3-8-17(9-4-14)28-20(22)23/h3-12,20H,1-2H3,(H,24,25,26)/b12-5+
• InChIKey: YMAJPQSAGPSHJG-LFYBBSHMSA-N
• XLogP: 5.38
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide (CID 18205332) is (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)sc2C)cc1.

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

The InChIKey is YMAJPQSAGPSHJG-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-13-19(15-6-10-16(27-2)11-7-15)25-21(29-13)24-18(26)12-5-14-3-8-17(9-4-14)28-20(22)23/h3-12,20H,1-2H3,(H,24,25,26)/b12-5+.

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

(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 416.45 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 18205332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).