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

C20H12Cl2N4O3S — CID 4673747

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

2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 4673747) has the molecular formula C20H12Cl2N4O3S and a molecular weight of 459.31 g/mol. Its IUPAC name is 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• PubChem CID: 4673747
• Molecular Formula: C20H12Cl2N4O3S
• Molecular Weight: 459.31 g/mol
• Exact Mass: 458.00
• IUPAC Name: 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
• SMILES: N#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C20H12Cl2N4O3S/c21-15-5-4-13(18(22)9-15)8-17-11-24-20(30-17)25-19(27)14(10-23)6-12-2-1-3-16(7-12)26(28)29/h1-7,9,11H,8H2,(H,24,25,27)
• InChIKey: YKCIZAZPWOWIDC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.31
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 4673747) is 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is N#CC(=Cc1cccc([N+](=O)[O-])c1)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1.

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

The InChIKey is YKCIZAZPWOWIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N4O3S/c21-15-5-4-13(18(22)9-15)8-17-11-24-20(30-17)25-19(27)14(10-23)6-12-2-1-3-16(7-12)26(28)29/h1-7,9,11H,8H2,(H,24,25,27).

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

2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 459.31 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4673747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).