(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H24N2O4S — CID 126130159

IUPAC(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(OCC)c1
InChIInChI=1S/C23H24N2O4S/c1-5-28-17-11-10-16(20(13-17)29-6-2)12-18-21(26)24-23(30)25(22(18)27)19-9-7-8-14(3)15(19)4/h7-13H,5-6H2,1-4H3,(H,24,26,30)/b18-12+
InChIKeyFCNONOGERXFMPM-LDADJPATSA-N
MW424.52 g/mol
LogP3.93
Rot. Bonds6

About (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126130159) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126130159
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(OCC)c1
InChIInChI=1S/C23H24N2O4S/c1-5-28-17-11-10-16(20(13-17)29-6-2)12-18-21(26)24-23(30)25(22(18)27)19-9-7-8-14(3)15(19)4/h7-13H,5-6H2,1-4H3,(H,24,26,30)/b18-12+
InChIKeyFCNONOGERXFMPM-LDADJPATSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5431376
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2270971
(5E)-1-(2,3-dimethylphenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126146578
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1314564
(5E)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153115
(5E)-1-(2,3-dimethylphenyl)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126135378
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(5E)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126153209
(5E)-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126259408
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
propan-2-yl 2-[4-[(E)-[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126193443

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126130159) is (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c(OCC)c1.
What is the InChIKey of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FCNONOGERXFMPM-LDADJPATSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-5-28-17-11-10-16(20(13-17)29-6-2)12-18-21(26)24-23(30)25(22(18)27)19-9-7-8-14(3)15(19)4/h7-13H,5-6H2,1-4H3,(H,24,26,30)/b18-12+.
What are the key properties of (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 424.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126130159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).