1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H18N2O4S2 — CID 1365804

IUPAC1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C(=O)NC2=S)c1
InChIInChI=1S/C23H18N2O4S2/c1-2-28-16-8-6-7-15(13-16)25-22(27)19(21(26)24-23(25)30)14-17-11-12-20(29-17)31-18-9-4-3-5-10-18/h3-14H,2H2,1H3,(H,24,26,30)
InChIKeyUXLQGOVZXWOLIM-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.66
Rot. Bonds6

About 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1365804) has the molecular formula C23H18N2O4S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1365804
Molecular FormulaC23H18N2O4S2
Molecular Weight450.54 g/mol
Exact Mass450.07
IUPAC Name1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cccc(N2C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C(=O)NC2=S)c1
InChIInChI=1S/C23H18N2O4S2/c1-2-28-16-8-6-7-15(13-16)25-22(27)19(21(26)24-23(25)30)14-17-11-12-20(29-17)31-18-9-4-3-5-10-18/h3-14H,2H2,1H3,(H,24,26,30)
InChIKeyUXLQGOVZXWOLIM-UHFFFAOYSA-N
XLogP4.66
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-(3-ethoxyphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348866
(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126001793
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 992797
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240045
(5Z)-1-(3-ethoxyphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21209170
(2S)-2-[2-[(E)-[1-(3-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126200364
(5E)-1-(3-ethoxyphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114389
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
(5Z)-1-(3-ethoxyphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126071608

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1365804) is 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cccc(N2C(=O)C(=Cc3ccc(Sc4ccccc4)o3)C(=O)NC2=S)c1.
What is the InChIKey of 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UXLQGOVZXWOLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S2/c1-2-28-16-8-6-7-15(13-16)25-22(27)19(21(26)24-23(25)30)14-17-11-12-20(29-17)31-18-9-4-3-5-10-18/h3-14H,2H2,1H3,(H,24,26,30).
What are the key properties of 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 450.54 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1365804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).