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

C20H14ClN3O2S — CID 76862577

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

N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (PubChem CID 76862577) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
• PubChem CID: 76862577
• Molecular Formula: C20H14ClN3O2S
• Molecular Weight: 395.87 g/mol
• Exact Mass: 395.05
• IUPAC Name: N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
• SMILES: COc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccccc3Cl)cs2)c1
• InChI: InChI=1S/C20H14ClN3O2S/c1-26-16-6-4-5-13(10-16)20-23-15(12-27-20)9-14(11-22)19(25)24-18-8-3-2-7-17(18)21/h2-10,12H,1H3,(H,24,25)
• InChIKey: XVFYRKOTEAHVDW-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.87
LogP ≤ 5	5.02
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 N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?

The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (CID 76862577) is N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.

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

The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is COc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccccc3Cl)cs2)c1.

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

The InChIKey is XVFYRKOTEAHVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-26-16-6-4-5-13(10-16)20-23-15(12-27-20)9-14(11-22)19(25)24-18-8-3-2-7-17(18)21/h2-10,12H,1H3,(H,24,25).

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

N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide has a molecular weight of 395.87 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is sourced from PubChem (CID 76862577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).