(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H19N3O6S — CID 126253247

IUPAC(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)o1
InChIInChI=1S/C24H19N3O6S/c1-13-4-5-14(2)19(10-13)26-23(29)18(22(28)25-24(26)34)12-16-7-9-21(33-16)17-11-15(27(30)31)6-8-20(17)32-3/h4-12H,1-3H3,(H,25,28,34)/b18-12+
InChIKeyGDBQWNZXNPQAIW-LDADJPATSA-N
MW477.50 g/mol
LogP4.31
Rot. Bonds5

About (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126253247) has the molecular formula C24H19N3O6S and a molecular weight of 477.50 g/mol. Its IUPAC name is (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126253247
Molecular FormulaC24H19N3O6S
Molecular Weight477.50 g/mol
Exact Mass477.10
IUPAC Name(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)o1
InChIInChI=1S/C24H19N3O6S/c1-13-4-5-14(2)19(10-13)26-23(29)18(22(28)25-24(26)34)12-16-7-9-21(33-16)17-11-15(27(30)31)6-8-20(17)32-3/h4-12H,1-3H3,(H,25,28,34)/b18-12+
InChIKeyGDBQWNZXNPQAIW-LDADJPATSA-N
XLogP4.31
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126227516
(5E)-1-(2-chlorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126253433
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126108905
1-(4-fluorophenyl)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1313290
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126397281
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243761
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
1-(3,5-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1109552
1-(3,4-dimethylphenyl)-5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1344172
(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126114135
(5E)-1-(4-bromophenyl)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98114740

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126253247) is (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)o1.
What is the InChIKey of (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GDBQWNZXNPQAIW-LDADJPATSA-N. The full InChI is InChI=1S/C24H19N3O6S/c1-13-4-5-14(2)19(10-13)26-23(29)18(22(28)25-24(26)34)12-16-7-9-21(33-16)17-11-15(27(30)31)6-8-20(17)32-3/h4-12H,1-3H3,(H,25,28,34)/b18-12+.
What are the key properties of (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 477.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,5-dimethylphenyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126253247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).