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

C27H16ClN3O5S — CID 1102772

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

5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1102772) has the molecular formula C27H16ClN3O5S and a molecular weight of 529.96 g/mol. Its IUPAC name is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1102772
• Molecular Formula: C27H16ClN3O5S
• Molecular Weight: 529.96 g/mol
• Exact Mass: 529.05
• IUPAC Name: 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
• InChI: InChI=1S/C27H16ClN3O5S/c28-23-13-11-19(31(34)35)15-21(23)24-14-12-20(36-24)16-22-25(32)29(17-7-3-1-4-8-17)27(37)30(26(22)33)18-9-5-2-6-10-18/h1-16H
• InChIKey: LDSDJBLIILURFC-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 96.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1102772) is 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.

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

The InChIKey is LDSDJBLIILURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClN3O5S/c28-23-13-11-19(31(34)35)15-21(23)24-14-12-20(36-24)16-22-25(32)29(17-7-3-1-4-8-17)27(37)30(26(22)33)18-9-5-2-6-10-18/h1-16H.

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

5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 529.96 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1102772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).