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

C31H27ClN2O4S — CID 11840256

IUPAC(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C31H27ClN2O4S/c32-22-3-8-25(9-4-22)39-27-10-7-24(38-27)14-26-28(35)33-30(37)34(29(26)36)23-5-1-21(2-6-23)31-15-18-11-19(16-31)13-20(12-18)17-31/h1-10,14,18-20H,11-13,15-17H2,(H,33,35,37)/b26-14+
InChIKeyCFTQTGVBCFQBIH-VULFUBBASA-N
MW559.09 g/mol
LogP7.22
Rot. Bonds5

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 11840256) has the molecular formula C31H27ClN2O4S and a molecular weight of 559.09 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID11840256
Molecular FormulaC31H27ClN2O4S
Molecular Weight559.09 g/mol
Exact Mass558.14
IUPAC Name(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1
InChIInChI=1S/C31H27ClN2O4S/c32-22-3-8-25(9-4-22)39-27-10-7-24(38-27)14-26-28(35)33-30(37)34(29(26)36)23-5-1-21(2-6-23)31-15-18-11-19(16-31)13-20(12-18)17-31/h1-10,14,18-20H,11-13,15-17H2,(H,33,35,37)/b26-14+
InChIKeyCFTQTGVBCFQBIH-VULFUBBASA-N
XLogP7.22
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.09
LogP ≤ 57.22
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'}

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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
5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
1-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 992797
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253454
(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-(1,3-benzodioxol-5-yl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2883819
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 46257294
(5E)-1-(3-chloro-2-methylphenyl)-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126253729
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6529363

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 11840256) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1.
What is the InChIKey of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CFTQTGVBCFQBIH-VULFUBBASA-N. The full InChI is InChI=1S/C31H27ClN2O4S/c32-22-3-8-25(9-4-22)39-27-10-7-24(38-27)14-26-28(35)33-30(37)34(29(26)36)23-5-1-21(2-6-23)31-15-18-11-19(16-31)13-20(12-18)17-31/h1-10,14,18-20H,11-13,15-17H2,(H,33,35,37)/b26-14+.
What are the key properties of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 559.09 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11840256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).