3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

C27H26N4O5S — CID 171333241

About 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide

3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 171333241) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 171333241
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: C=CCc1cc(C=C(C#N)C(=O)Nc2nccs2)cc(OC)c1OCCOc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C27H26N4O5S/c1-4-5-20-14-19(15-21(17-28)26(33)31-27-29-10-13-37-27)16-24(34-3)25(20)36-12-11-35-23-8-6-22(7-9-23)30-18(2)32/h4,6-10,13-16H,1,5,11-12H2,2-3H3,(H,30,32)(H,29,31,33)
• InChIKey: JUIITFRLSKRMMO-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 171333241) is 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is C=CCc1cc(C=C(C#N)C(=O)Nc2nccs2)cc(OC)c1OCCOc1ccc(NC(C)=O)cc1.

What is the InChIKey of 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is JUIITFRLSKRMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-4-5-20-14-19(15-21(17-28)26(33)31-27-29-10-13-37-27)16-24(34-3)25(20)36-12-11-35-23-8-6-22(7-9-23)30-18(2)32/h4,6-10,13-16H,1,5,11-12H2,2-3H3,(H,30,32)(H,29,31,33).

What are the key properties of 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 518.60 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171333241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).