(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H12Cl2N2O2S3 — CID 126245897

About (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126245897) has the molecular formula C21H12Cl2N2O2S3 and a molecular weight of 491.45 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126245897
• Molecular Formula: C21H12Cl2N2O2S3
• Molecular Weight: 491.45 g/mol
• Exact Mass: 489.94
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C21H12Cl2N2O2S3/c22-12-5-7-13(8-6-12)29-18-10-9-14(30-18)11-15-19(26)24-21(28)25(20(15)27)17-4-2-1-3-16(17)23/h1-11H,(H,24,26,28)/b15-11+
• InChIKey: DHMWHOKEABUSAZ-RVDMUPIBSA-N
• XLogP: 6.04
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126245897) is (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccccc2Cl)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)s1.

What is the InChIKey of (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is DHMWHOKEABUSAZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2S3/c22-12-5-7-13(8-6-12)29-18-10-9-14(30-18)11-15-19(26)24-21(28)25(20(15)27)17-4-2-1-3-16(17)23/h1-11H,(H,24,26,28)/b15-11+.

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

(5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 491.45 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylthiophen-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126245897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).