(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide

C21H16ClN3O2S — CID 19195587

About (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 19195587) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
• PubChem CID: 19195587
• Molecular Formula: C21H16ClN3O2S
• Molecular Weight: 409.90 g/mol
• Exact Mass: 409.07
• IUPAC Name: (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
• SMILES: COc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1
• InChI: InChI=1S/C21H16ClN3O2S/c1-13-19(15-7-5-8-17(22)11-15)24-21(28-13)25-20(26)16(12-23)10-14-6-3-4-9-18(14)27-2/h3-11H,1-2H3,(H,24,25,26)/b16-10+
• InChIKey: UJTQLCXTIIQIIS-MHWRWJLKSA-N
• XLogP: 5.33
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.90
LogP ≤ 5	5.33
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-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide (CID 19195587) is (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1.

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

The InChIKey is UJTQLCXTIIQIIS-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c1-13-19(15-7-5-8-17(22)11-15)24-21(28-13)25-20(26)16(12-23)10-14-6-3-4-9-18(14)27-2/h3-11H,1-2H3,(H,24,25,26)/b16-10+.

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

(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 409.90 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19195587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).