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

C27H18Cl2N4O2S — CID 91419593

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

1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91419593) has the molecular formula C27H18Cl2N4O2S and a molecular weight of 533.44 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 91419593
• Molecular Formula: C27H18Cl2N4O2S
• Molecular Weight: 533.44 g/mol
• Exact Mass: 532.05
• IUPAC Name: 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1
• InChI: InChI=1S/C27H18Cl2N4O2S/c28-20-8-6-17(7-9-20)15-32-16-19(24(31-32)18-4-2-1-3-5-18)14-23-25(34)30-27(36)33(26(23)35)22-12-10-21(29)11-13-22/h1-14,16H,15H2,(H,30,34,36)
• InChIKey: UKQSMWDJDLSYEJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.44
LogP ≤ 5	5.74
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 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91419593) is 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1.

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

The InChIKey is UKQSMWDJDLSYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2N4O2S/c28-20-8-6-17(7-9-20)15-32-16-19(24(31-32)18-4-2-1-3-5-18)14-23-25(34)30-27(36)33(26(23)35)22-12-10-21(29)11-13-22/h1-14,16H,15H2,(H,30,34,36).

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

1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 533.44 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91419593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).