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

C24H14Cl2N4O4S — CID 3311957

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

2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (PubChem CID 3311957) has the molecular formula C24H14Cl2N4O4S and a molecular weight of 525.37 g/mol. Its IUPAC name is 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
• PubChem CID: 3311957
• Molecular Formula: C24H14Cl2N4O4S
• Molecular Weight: 525.37 g/mol
• Exact Mass: 524.01
• IUPAC Name: 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
• SMILES: N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1
• InChI: InChI=1S/C24H14Cl2N4O4S/c25-17-4-6-21(26)15(8-17)11-20-13-28-24(35-20)29-23(31)16(12-27)10-19-5-7-22(34-19)14-2-1-3-18(9-14)30(32)33/h1-10,13H,11H2,(H,28,29,31)
• InChIKey: CVHPOPUDVMYQHN-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 122.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.37
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide (CID 3311957) is 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide.

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

The canonical SMILES for 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is N#CC(=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1ncc(Cc2cc(Cl)ccc2Cl)s1.

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

The InChIKey is CVHPOPUDVMYQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2N4O4S/c25-17-4-6-21(26)15(8-17)11-20-13-28-24(35-20)29-23(31)16(12-27)10-19-5-7-22(34-19)14-2-1-3-18(9-14)30(32)33/h1-10,13H,11H2,(H,28,29,31).

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

2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 525.37 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 3311957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).