2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide

C24H21N3O2S — CID 3879966

About 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide

2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide (PubChem CID 3879966) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide
• PubChem CID: 3879966
• Molecular Formula: C24H21N3O2S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.14
• IUPAC Name: 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide
• SMILES: C=CCOc1ccccc1C=C(C#N)C(=O)Nc1ncc(Cc2ccc(C)cc2)s1
• InChI: InChI=1S/C24H21N3O2S/c1-3-12-29-22-7-5-4-6-19(22)14-20(15-25)23(28)27-24-26-16-21(30-24)13-18-10-8-17(2)9-11-18/h3-11,14,16H,1,12-13H2,2H3,(H,26,27,28)
• InChIKey: FOPRDDKLQHOVHC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 75.01 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	415.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide (CID 3879966) is 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide.

What is the SMILES notation for 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide?

The canonical SMILES for 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide is C=CCOc1ccccc1C=C(C#N)C(=O)Nc1ncc(Cc2ccc(C)cc2)s1.

What is the InChIKey of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide?

The InChIKey is FOPRDDKLQHOVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-3-12-29-22-7-5-4-6-19(22)14-20(15-25)23(28)27-24-26-16-21(30-24)13-18-10-8-17(2)9-11-18/h3-11,14,16H,1,12-13H2,2H3,(H,26,27,28).

What are the key properties of 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide?

2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide has a molecular weight of 415.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-(2-prop-2-enoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3879966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).