(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide

C22H18ClN3O2S — CID 19206768

About (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide

(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide (PubChem CID 19206768) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
• PubChem CID: 19206768
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
• SMILES: CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C22H18ClN3O2S/c1-2-11-28-20-6-4-3-5-16(20)12-17(13-24)21(27)26-22-25-19(14-29-22)15-7-9-18(23)10-8-15/h3-10,12,14H,2,11H2,1H3,(H,25,26,27)/b17-12+
• InChIKey: GQMWFVBKRHHBLN-SFQUDFHCSA-N
• XLogP: 5.80
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	5.80
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide (CID 19206768) is (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide is CCCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1.

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

The InChIKey is GQMWFVBKRHHBLN-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-2-11-28-20-6-4-3-5-16(20)12-17(13-24)21(27)26-22-25-19(14-29-22)15-7-9-18(23)10-8-15/h3-10,12,14H,2,11H2,1H3,(H,25,26,27)/b17-12+.

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

(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide has a molecular weight of 423.93 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19206768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).