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

C18H16N2O4S — CID 2058360

IUPAC(5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1
InChIInChI=1S/C18H16N2O4S/c1-3-23-13-8-5-12(6-9-13)20-17(22)15(16(21)19-18(20)25)10-14-7-4-11(2)24-14/h4-10H,3H2,1-2H3,(H,19,21,25)/b15-10+
InChIKeySTMMESPXOHBTOU-XNTDXEJSSA-N
MW356.40 g/mol
LogP2.82
Rot. Bonds4

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

(5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2058360) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2058360
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1
InChIInChI=1S/C18H16N2O4S/c1-3-23-13-8-5-12(6-9-13)20-17(22)15(16(21)19-18(20)25)10-14-7-4-11(2)24-14/h4-10H,3H2,1-2H3,(H,19,21,25)/b15-10+
InChIKeySTMMESPXOHBTOU-XNTDXEJSSA-N
XLogP2.82
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.82
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

(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1911770
5-Furan-2-ylmethylene-1-phenyl-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 1559791
(5E)-1-(3-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2300529
5-(2-furylmethylene)-1,3-diphenyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2288313
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
5-{[5-(diethylamino)-2-furyl]methylene}-1-(2,4-dimethoxyphenyl)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1004188
1-(3-ethoxyphenyl)-5-(2-furylmethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2258593
5-Furan-2-ylmethylene-1-(4-methoxy-phenyl)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 5757581
N-[3-(2-furyl)acryloyl]-N'-[2-(4-isobutyryl-1-piperazinyl)phenyl]thiourea
CID 6180473
(5E)-5-{[5-(diethylamino)furan-2-yl]methylidene}-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900249
(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 1922630
(5Z)-3-(4-ethoxyphenyl)-1-methyl-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2179260

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2058360) is (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(N2C(=O)/C(=C/c3ccc(C)o3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is STMMESPXOHBTOU-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-3-23-13-8-5-12(6-9-13)20-17(22)15(16(21)19-18(20)25)10-14-7-4-11(2)24-14/h4-10H,3H2,1-2H3,(H,19,21,25)/b15-10+.
What are the key properties of (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 356.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-ethoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2058360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).