(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H19ClN2O4S2 — CID 126109684

About (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126109684) has the molecular formula C25H19ClN2O4S2 and a molecular weight of 511.02 g/mol. Its IUPAC name is (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126109684
• Molecular Formula: C25H19ClN2O4S2
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.05
• IUPAC Name: (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1ccc(N2C(=O)/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C(=O)NC2=S)c(OC)c1
• InChI: InChI=1S/C25H19ClN2O4S2/c1-31-17-9-12-20(21(14-17)32-2)28-24(30)19(23(29)27-25(28)33)13-15-5-3-4-6-22(15)34-18-10-7-16(26)8-11-18/h3-14H,1-2H3,(H,27,29,33)/b19-13-
• InChIKey: WDOUYTFGDPRIAS-UYRXBGFRSA-N
• XLogP: 5.34
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126109684) is (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(N2C(=O)/C(=C\c3ccccc3Sc3ccc(Cl)cc3)C(=O)NC2=S)c(OC)c1.

What is the InChIKey of (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is WDOUYTFGDPRIAS-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H19ClN2O4S2/c1-31-17-9-12-20(21(14-17)32-2)28-24(30)19(23(29)27-25(28)33)13-15-5-3-4-6-22(15)34-18-10-7-16(26)8-11-18/h3-14H,1-2H3,(H,27,29,33)/b19-13-.

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

(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 511.02 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126109684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).