5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C22H15ClN2O5S — CID 3619132

IUPAC5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1
InChIInChI=1S/C22H15ClN2O5S/c1-29-15-6-4-14(5-7-15)25-21(27)18(20(26)24-22(25)28)12-16-8-11-19(30-16)31-17-9-2-13(23)3-10-17/h2-12H,1H3,(H,24,26,28)
InChIKeyUJNUHVKAVIMYHP-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.76
Rot. Bonds5

About 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3619132) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3619132
Molecular FormulaC22H15ClN2O5S
Molecular Weight454.89 g/mol
Exact Mass454.04
IUPAC Name5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1
InChIInChI=1S/C22H15ClN2O5S/c1-29-15-6-4-14(5-7-15)25-21(27)18(20(26)24-22(25)28)12-16-8-11-19(30-16)31-17-9-2-13(23)3-10-17/h2-12H,1H3,(H,24,26,28)
InChIKeyUJNUHVKAVIMYHP-UHFFFAOYSA-N
XLogP4.76
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.76
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

(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 92963130
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 46257294
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2188387
1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 992797
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 11840256
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2915453
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253454
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126240045
1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754434
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1362929

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 3619132) is 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccc(Cl)cc4)o3)C2=O)cc1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UJNUHVKAVIMYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O5S/c1-29-15-6-4-14(5-7-15)25-21(27)18(20(26)24-22(25)28)12-16-8-11-19(30-16)31-17-9-2-13(23)3-10-17/h2-12H,1H3,(H,24,26,28).
What are the key properties of 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 454.89 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3619132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).