2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C31H27N3O4S — CID 171331661

About 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 171331661) has the molecular formula C31H27N3O4S and a molecular weight of 537.64 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 171331661
• Molecular Formula: C31H27N3O4S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.17
• IUPAC Name: 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
• SMILES: C=CCc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c(OC)c1
• InChI: InChI=1S/C31H27N3O4S/c1-3-7-22-12-15-28(29(19-22)36-2)38-17-16-37-26-13-10-23(11-14-26)18-25(20-32)30(35)34-31-33-27(21-39-31)24-8-5-4-6-9-24/h3-6,8-15,18-19,21H,1,7,16-17H2,2H3,(H,33,34,35)
• InChIKey: HCGVEEREOURTDX-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 93.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 171331661) is 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is C=CCc1ccc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nc(-c4ccccc4)cs3)cc2)c(OC)c1.

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

The InChIKey is HCGVEEREOURTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O4S/c1-3-7-22-12-15-28(29(19-22)36-2)38-17-16-37-26-13-10-23(11-14-26)18-25(20-32)30(35)34-31-33-27(21-39-31)24-8-5-4-6-9-24/h3-6,8-15,18-19,21H,1,7,16-17H2,2H3,(H,33,34,35).

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

2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 537.64 g/mol, XLogP of 6.55, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171331661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).