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

C29H19N3O6S — CID 90939742

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

5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90939742) has the molecular formula C29H19N3O6S and a molecular weight of 537.55 g/mol. Its IUPAC name is 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90939742
• Molecular Formula: C29H19N3O6S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.10
• IUPAC Name: 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C29H19N3O6S/c33-27-24(17-19-11-16-26(25(18-19)32(35)36)38-22-9-5-2-6-10-22)28(34)31(29(39)30-27)20-12-14-23(15-13-20)37-21-7-3-1-4-8-21/h1-18H,(H,30,33,39)
• InChIKey: OADPZPUPBCRXPU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	6.01
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-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90939742) is 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1.

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

The InChIKey is OADPZPUPBCRXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O6S/c33-27-24(17-19-11-16-26(25(18-19)32(35)36)38-22-9-5-2-6-10-22)28(34)31(29(39)30-27)20-12-14-23(15-13-20)37-21-7-3-1-4-8-21/h1-18H,(H,30,33,39).

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

5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 537.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-nitro-4-phenoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90939742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).