(5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H13ClN2O5S — CID 126109914

About (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126109914) has the molecular formula C19H13ClN2O5S and a molecular weight of 416.84 g/mol. Its IUPAC name is (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126109914
• Molecular Formula: C19H13ClN2O5S
• Molecular Weight: 416.84 g/mol
• Exact Mass: 416.02
• IUPAC Name: (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3cccc(Cl)c3)C1=O)OCO2
• InChI: InChI=1S/C19H13ClN2O5S/c1-25-14-8-16-15(26-9-27-16)6-10(14)5-13-17(23)21-19(28)22(18(13)24)12-4-2-3-11(20)7-12/h2-8H,9H2,1H3,(H,21,23,28)/b13-5-
• InChIKey: CKLCBWHNYQLZLU-ACAGNQJTSA-N
• XLogP: 2.91
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.84
LogP ≤ 5	2.91
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)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126109914) is (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc2c(cc1/C=C1/C(=O)NC(=S)N(c3cccc(Cl)c3)C1=O)OCO2.

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

The InChIKey is CKLCBWHNYQLZLU-ACAGNQJTSA-N. The full InChI is InChI=1S/C19H13ClN2O5S/c1-25-14-8-16-15(26-9-27-16)6-10(14)5-13-17(23)21-19(28)22(18(13)24)12-4-2-3-11(20)7-12/h2-8H,9H2,1H3,(H,21,23,28)/b13-5-.

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

(5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 416.84 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(3-chlorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126109914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).