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

C26H21FN2O3S — CID 87722717

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

(E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 87722717) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 87722717
• Molecular Formula: C26H21FN2O3S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.13
• IUPAC Name: (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4cccc(F)c4)cc3OC)n2)cc1
• InChI: InChI=1S/C26H21FN2O3S/c1-31-22-11-8-17(9-12-22)23-16-33-26(28-23)29-25(30)13-10-18-6-7-20(15-24(18)32-2)19-4-3-5-21(27)14-19/h3-16H,1-2H3,(H,28,29,30)/b13-10+
• InChIKey: WSYVNTHBPRKWJL-JLHYYAGUSA-N
• XLogP: 6.29
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	6.29
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-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 87722717) is (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(-c4cccc(F)c4)cc3OC)n2)cc1.

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

The InChIKey is WSYVNTHBPRKWJL-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H21FN2O3S/c1-31-22-11-8-17(9-12-22)23-16-33-26(28-23)29-25(30)13-10-18-6-7-20(15-24(18)32-2)19-4-3-5-21(27)14-19/h3-16H,1-2H3,(H,28,29,30)/b13-10+.

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

(E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 87722717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).