1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C20H14N2O5S — CID 3837637

IUPAC1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(Sc2ccccc2)o1
InChIInChI=1S/C20H14N2O5S/c23-18-16(19(24)22(20(25)21-18)12-14-5-4-10-26-14)11-13-8-9-17(27-13)28-15-6-2-1-3-7-15/h1-11H,12H2,(H,21,23,25)
InChIKeyXZWGZXRTYIBFOH-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.69
Rot. Bonds5

About 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3837637) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3837637
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC Name1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(Sc2ccccc2)o1
InChIInChI=1S/C20H14N2O5S/c23-18-16(19(24)22(20(25)21-18)12-14-5-4-10-26-14)11-13-8-9-17(27-13)28-15-6-2-1-3-7-15/h1-11H,12H2,(H,21,23,25)
InChIKeyXZWGZXRTYIBFOH-UHFFFAOYSA-N
XLogP3.69
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124549322
(5E)-5-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 6150824
(5Z)-5-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 2277385
(5Z)-1-(furan-2-ylmethyl)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1335255
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-1-(furan-2-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 96880357
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
(5E)-1-benzyl-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2288288
4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoic acid
CID 126375599
1-(furan-2-ylmethyl)-5-(pyrrolidin-1-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 3918951
1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3445213
(5E)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130811

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3837637) is 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2ccco2)C(=O)C1=Cc1ccc(Sc2ccccc2)o1.
What is the InChIKey of 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XZWGZXRTYIBFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O5S/c23-18-16(19(24)22(20(25)21-18)12-14-5-4-10-26-14)11-13-8-9-17(27-13)28-15-6-2-1-3-7-15/h1-11H,12H2,(H,21,23,25).
What are the key properties of 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 394.41 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3837637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).