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

C21H18F2N2O3S — CID 87722701

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

(E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 87722701) has the molecular formula C21H18F2N2O3S and a molecular weight of 416.45 g/mol. Its IUPAC name is (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 87722701
• Molecular Formula: C21H18F2N2O3S
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.10
• IUPAC Name: (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)/C=C/c3cccc(OCC(F)F)c3)n2)cc1
• InChI: InChI=1S/C21H18F2N2O3S/c1-27-16-8-6-15(7-9-16)18-13-29-21(24-18)25-20(26)10-5-14-3-2-4-17(11-14)28-12-19(22)23/h2-11,13,19H,12H2,1H3,(H,24,25,26)/b10-5+
• InChIKey: NQKDLVYUTSPVFM-BJMVGYQFSA-N
• XLogP: 5.11
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	5.11
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-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 87722701) is (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3cccc(OCC(F)F)c3)n2)cc1.

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

The InChIKey is NQKDLVYUTSPVFM-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H18F2N2O3S/c1-27-16-8-6-15(7-9-16)18-13-29-21(24-18)25-20(26)10-5-14-3-2-4-17(11-14)28-12-19(22)23/h2-11,13,19H,12H2,1H3,(H,24,25,26)/b10-5+.

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

(E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 416.45 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 87722701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).