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

C21H15Cl2N3OS — CID 2328068

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

(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 2328068) has the molecular formula C21H15Cl2N3OS and a molecular weight of 428.34 g/mol. Its IUPAC name is (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
• PubChem CID: 2328068
• Molecular Formula: C21H15Cl2N3OS
• Molecular Weight: 428.34 g/mol
• Exact Mass: 427.03
• IUPAC Name: (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
• SMILES: Cc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1
• InChI: InChI=1S/C21H15Cl2N3OS/c1-13-2-4-14(5-3-13)8-16(11-24)20(27)26-21-25-12-18(28-21)10-15-9-17(22)6-7-19(15)23/h2-9,12H,10H2,1H3,(H,25,26,27)/b16-8+
• InChIKey: DZAXMMYZKRYNRQ-LZYBPNLTSA-N
• XLogP: 5.89
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.34
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide (CID 2328068) is (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C(\C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1.

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

The InChIKey is DZAXMMYZKRYNRQ-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H15Cl2N3OS/c1-13-2-4-14(5-3-13)8-16(11-24)20(27)26-21-25-12-18(28-21)10-15-9-17(22)6-7-19(15)23/h2-9,12H,10H2,1H3,(H,25,26,27)/b16-8+.

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

(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 428.34 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2328068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).