5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H17N3O6S — CID 91043315

About 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91043315) has the molecular formula C27H17N3O6S and a molecular weight of 511.52 g/mol. Its IUPAC name is 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91043315
• Molecular Formula: C27H17N3O6S
• Molecular Weight: 511.52 g/mol
• Exact Mass: 511.08
• IUPAC Name: 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C27H17N3O6S/c31-25-23(16-22-13-14-24(36-22)17-5-4-6-19(15-17)30(33)34)26(32)29(27(37)28-25)18-9-11-21(12-10-18)35-20-7-2-1-3-8-20/h1-16H,(H,28,31,37)
• InChIKey: WRVAJOUACVGIDL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 114.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.52
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91043315) is 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WRVAJOUACVGIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O6S/c31-25-23(16-22-13-14-24(36-22)17-5-4-6-19(15-17)30(33)34)26(32)29(27(37)28-25)18-9-11-21(12-10-18)35-20-7-2-1-3-8-20/h1-16H,(H,28,31,37).

What are the key properties of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 511.52 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91043315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).