(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H19ClN2O4S — CID 126021062

About (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126021062) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126021062
• Molecular Formula: C21H19ClN2O4S
• Molecular Weight: 430.91 g/mol
• Exact Mass: 430.08
• IUPAC Name: (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c1OC(C)C
• InChI: InChI=1S/C21H19ClN2O4S/c1-12(2)28-18-13(6-4-9-17(18)27-3)10-16-19(25)23-21(29)24(20(16)26)15-8-5-7-14(22)11-15/h4-12H,1-3H3,(H,23,25,29)/b16-10+
• InChIKey: PMFNGMXNNQXDTL-MHWRWJLKSA-N
• XLogP: 3.97
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.91
LogP ≤ 5	3.97
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-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126021062) is (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c1OC(C)C.

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

The InChIKey is PMFNGMXNNQXDTL-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-12(2)28-18-13(6-4-9-17(18)27-3)10-16-19(25)23-21(29)24(20(16)26)15-8-5-7-14(22)11-15/h4-12H,1-3H3,(H,23,25,29)/b16-10+.

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

(5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 430.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chlorophenyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126021062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).