(5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C32H28N2O5S2 — CID 46497813

About (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 46497813) has the molecular formula C32H28N2O5S2 and a molecular weight of 584.72 g/mol. Its IUPAC name is (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 46497813
• Molecular Formula: C32H28N2O5S2
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.14
• IUPAC Name: (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCCSc1cccc2ccccc12
• InChI: InChI=1S/C32H28N2O5S2/c1-3-38-28-20-21(11-16-27(28)39-17-18-41-29-10-6-8-22-7-4-5-9-25(22)29)19-26-30(35)33-32(40)34(31(26)36)23-12-14-24(37-2)15-13-23/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35,40)/b26-19-
• InChIKey: PFMMORWWQIHYOM-XHPQRKPJSA-N
• XLogP: 6.25
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 46497813) is (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)ccc1OCCSc1cccc2ccccc12.

What is the InChIKey of (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is PFMMORWWQIHYOM-XHPQRKPJSA-N. The full InChI is InChI=1S/C32H28N2O5S2/c1-3-38-28-20-21(11-16-27(28)39-17-18-41-29-10-6-8-22-7-4-5-9-25(22)29)19-26-30(35)33-32(40)34(31(26)36)23-12-14-24(37-2)15-13-23/h4-16,19-20H,3,17-18H2,1-2H3,(H,33,35,40)/b26-19-.

What are the key properties of (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 584.72 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-ethoxy-4-(2-naphthalen-1-ylsulfanylethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 46497813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).