(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

C26H22N2O3S — CID 126230070

IUPAC(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Sc2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc2)cc1
InChIInChI=1S/C26H22N2O3S/c1-16-7-11-20(12-8-16)32-21-13-9-19(10-14-21)15-22-24(29)27-26(31)28(25(22)30)23-6-4-5-17(2)18(23)3/h4-15H,1-3H3,(H,27,29,31)/b22-15+
InChIKeyGHBLVEOPOCRNKF-PXLXIMEGSA-N
MW442.54 g/mol
LogP5.43
Rot. Bonds4

About (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126230070) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126230070
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(Sc2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc2)cc1
InChIInChI=1S/C26H22N2O3S/c1-16-7-11-20(12-8-16)32-21-13-9-19(10-14-21)15-22-24(29)27-26(31)28(25(22)30)23-6-4-5-17(2)18(23)3/h4-15H,1-3H3,(H,27,29,31)/b22-15+
InChIKeyGHBLVEOPOCRNKF-PXLXIMEGSA-N
XLogP5.43
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(5E)-1-(3-chloro-2-methylphenyl)-5-[(4-phenylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126245922
2-[4-[[1-(2,3-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2896795
1-(2,3-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6836932
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887335
(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126242772
1-(3-bromophenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2879994
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
(5Z)-5-[[2-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126150464
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50853565

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126230070) is (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(Sc2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc2)cc1.
What is the InChIKey of (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GHBLVEOPOCRNKF-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-16-7-11-20(12-8-16)32-21-13-9-19(10-14-21)15-22-24(29)27-26(31)28(25(22)30)23-6-4-5-17(2)18(23)3/h4-15H,1-3H3,(H,27,29,31)/b22-15+.
What are the key properties of (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 442.54 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126230070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).