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

C22H20F2N2O3S — CID 24509057

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

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide (PubChem CID 24509057) has the molecular formula C22H20F2N2O3S and a molecular weight of 430.48 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide
• PubChem CID: 24509057
• Molecular Formula: C22H20F2N2O3S
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.12
• IUPAC Name: (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide
• SMILES: COc1cccc(/C=C/C(=O)NCc2ccc(-c3csc(C)n3)cc2)c1OC(F)F
• InChI: InChI=1S/C22H20F2N2O3S/c1-14-26-18(13-30-14)16-8-6-15(7-9-16)12-25-20(27)11-10-17-4-3-5-19(28-2)21(17)29-22(23)24/h3-11,13,22H,12H2,1-2H3,(H,25,27)/b11-10+
• InChIKey: VXAZDMAWMAMCTF-ZHACJKMWSA-N
• XLogP: 5.06
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	5.06
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-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide?

The IUPAC name of (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide (CID 24509057) is (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide is COc1cccc(/C=C/C(=O)NCc2ccc(-c3csc(C)n3)cc2)c1OC(F)F.

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

The InChIKey is VXAZDMAWMAMCTF-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20F2N2O3S/c1-14-26-18(13-30-14)16-8-6-15(7-9-16)12-25-20(27)11-10-17-4-3-5-19(28-2)21(17)29-22(23)24/h3-11,13,22H,12H2,1-2H3,(H,25,27)/b11-10+.

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

(E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide has a molecular weight of 430.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 24509057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).