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

C22H14N2O6S — CID 2883819

IUPAC1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Sc2ccccc2)o1
InChIInChI=1S/C22H14N2O6S/c25-20-16(11-14-7-9-19(30-14)31-15-4-2-1-3-5-15)21(26)24(22(27)23-20)13-6-8-17-18(10-13)29-12-28-17/h1-11H,12H2,(H,23,25,27)
InChIKeyJVMNIUOAKSQUPT-UHFFFAOYSA-N
MW434.43 g/mol
LogP3.83
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2883819) has the molecular formula C22H14N2O6S and a molecular weight of 434.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2883819
Molecular FormulaC22H14N2O6S
Molecular Weight434.43 g/mol
Exact Mass434.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Sc2ccccc2)o1
InChIInChI=1S/C22H14N2O6S/c25-20-16(11-14-7-9-19(30-14)31-15-4-2-1-3-5-15)21(26)24(22(27)23-20)13-6-8-17-18(10-13)29-12-28-17/h1-11H,12H2,(H,23,25,27)
InChIKeyJVMNIUOAKSQUPT-UHFFFAOYSA-N
XLogP3.83
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.83
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'}

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Related Compounds

1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
1-(1,3-benzodioxol-5-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1271427
(5E)-1-(1,3-benzodioxol-5-yl)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2190053
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(1-phenylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50855075
4-[5-[(Z)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 21211130
(5E)-1-(1,3-benzodioxol-5-yl)-5-[(3-phenoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2275017
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 92963130
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
(5E)-1-methyl-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333781
1-(3-ethoxyphenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1365804
(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 46257298
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 11840256

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2883819) is 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(Sc2ccccc2)o1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JVMNIUOAKSQUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O6S/c25-20-16(11-14-7-9-19(30-14)31-15-4-2-1-3-5-15)21(26)24(22(27)23-20)13-6-8-17-18(10-13)29-12-28-17/h1-11H,12H2,(H,23,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 434.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2883819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).