(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

C24H17N5O7S2 — CID 17270038

About (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 17270038) has the molecular formula C24H17N5O7S2 and a molecular weight of 551.56 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
• PubChem CID: 17270038
• Molecular Formula: C24H17N5O7S2
• Molecular Weight: 551.56 g/mol
• Exact Mass: 551.06
• IUPAC Name: (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
• InChI: InChI=1S/C24H17N5O7S2/c25-14-16(13-20-7-8-21(36-20)15-35-19-5-3-18(4-6-19)29(31)32)23(30)27-17-1-9-22(10-2-17)38(33,34)28-24-26-11-12-37-24/h1-13H,15H2,(H,26,28)(H,27,30)/b16-13+
• InChIKey: UNDQMRKAULOOFI-DTQAZKPQSA-N
• XLogP: 4.57
• TPSA: 177.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide (CID 17270038) is (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(COc2ccc([N+](=O)[O-])cc2)o1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1.

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

The InChIKey is UNDQMRKAULOOFI-DTQAZKPQSA-N. The full InChI is InChI=1S/C24H17N5O7S2/c25-14-16(13-20-7-8-21(36-20)15-35-19-5-3-18(4-6-19)29(31)32)23(30)27-17-1-9-22(10-2-17)38(33,34)28-24-26-11-12-37-24/h1-13H,15H2,(H,26,28)(H,27,30)/b16-13+.

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

(E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 551.56 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[5-[(4-nitrophenoxy)methyl]furan-2-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17270038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).