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

C23H17N3O7S — CID 126179451

IUPAC(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)o1
InChIInChI=1S/C23H17N3O7S/c1-31-18-9-7-13(26(29)30)11-15(18)19-10-8-14(33-19)12-16-21(27)24-23(34)25(22(16)28)17-5-3-4-6-20(17)32-2/h3-12H,1-2H3,(H,24,27,34)/b16-12+
InChIKeyLRIXYZFSQRSQIU-FOWTUZBSSA-N
MW479.47 g/mol
LogP3.70
Rot. Bonds6

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

(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126179451) has the molecular formula C23H17N3O7S and a molecular weight of 479.47 g/mol. Its IUPAC name is (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126179451
Molecular FormulaC23H17N3O7S
Molecular Weight479.47 g/mol
Exact Mass479.08
IUPAC Name(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)o1
InChIInChI=1S/C23H17N3O7S/c1-31-18-9-7-13(26(29)30)11-15(18)19-10-8-14(33-19)12-16-21(27)24-23(34)25(22(16)28)17-5-3-4-6-20(17)32-2/h3-12H,1-2H3,(H,24,27,34)/b16-12+
InChIKeyLRIXYZFSQRSQIU-FOWTUZBSSA-N
XLogP3.70
TPSA124.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(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)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126172592
3-[5-[(E)-[1-(2-methoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-methylbenzoic acid
CID 1006718
(5Z)-1-(2-methoxyphenyl)-5-[(5-nitro-2-piperazin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 66522283
(5Z)-1-(2-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126239414
1-(2-fluorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1347879

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126179451) is (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LRIXYZFSQRSQIU-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H17N3O7S/c1-31-18-9-7-13(26(29)30)11-15(18)19-10-8-14(33-19)12-16-21(27)24-23(34)25(22(16)28)17-5-3-4-6-20(17)32-2/h3-12H,1-2H3,(H,24,27,34)/b16-12+.
What are the key properties of (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 479.47 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126179451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).