(5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile

C27H19N3O7S — CID 45132736

About (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile

(5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile (PubChem CID 45132736) has the molecular formula C27H19N3O7S and a molecular weight of 529.53 g/mol. Its IUPAC name is (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
• PubChem CID: 45132736
• Molecular Formula: C27H19N3O7S
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.09
• IUPAC Name: (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
• SMILES: N#CC1=C(c2ccccc2)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(C2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C27H19N3O7S/c28-15-22-25(17-6-2-1-3-7-17)21(26(31)29(27(22)32)18-12-13-38(35,36)16-18)14-19-10-11-24(37-19)20-8-4-5-9-23(20)30(33)34/h1-11,14,18H,12-13,16H2/b21-14+
• InChIKey: INHBNBUORIFGFB-KGENOOAVSA-N
• XLogP: 3.77
• TPSA: 151.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile (CID 45132736) is (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile is N#CC1=C(c2ccccc2)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)N(C2CCS(=O)(=O)C2)C1=O.

What is the InChIKey of (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The InChIKey is INHBNBUORIFGFB-KGENOOAVSA-N. The full InChI is InChI=1S/C27H19N3O7S/c28-15-22-25(17-6-2-1-3-7-17)21(26(31)29(27(22)32)18-12-13-38(35,36)16-18)14-19-10-11-24(37-19)20-8-4-5-9-23(20)30(33)34/h1-11,14,18H,12-13,16H2/b21-14+.

What are the key properties of (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

(5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile has a molecular weight of 529.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,1-dioxothiolan-3-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 45132736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).