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

C23H17BrN2O4S — CID 126002561

IUPAC(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C2=O)cc1C
InChIInChI=1S/C23H17BrN2O4S/c1-13-8-9-15(10-14(13)2)26-21(28)18(20(27)25-23(26)29)11-16-12-19(24)22(30-16)31-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,27,29)/b18-11+
InChIKeyFVQPNXBWBDTGHR-WOJGMQOQSA-N
MW497.37 g/mol
LogP5.48
Rot. Bonds4

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

(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 126002561) has the molecular formula C23H17BrN2O4S and a molecular weight of 497.37 g/mol. Its IUPAC name is (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID126002561
Molecular FormulaC23H17BrN2O4S
Molecular Weight497.37 g/mol
Exact Mass496.01
IUPAC Name(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C2=O)cc1C
InChIInChI=1S/C23H17BrN2O4S/c1-13-8-9-15(10-14(13)2)26-21(28)18(20(27)25-23(26)29)11-16-12-19(24)22(30-16)31-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,27,29)/b18-11+
InChIKeyFVQPNXBWBDTGHR-WOJGMQOQSA-N
XLogP5.48
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.37
LogP ≤ 55.48
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-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126001793
(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 124534084
5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1231135
(5E)-5-[[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126232020
(5E)-5-[(2-bromophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2276090
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
(5E)-1-(4-bromo-3-methylphenyl)-5-(furan-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2266185
2-[5-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 99902074
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6538527
(5E)-1-(3,4-dimethylphenyl)-5-[(4-methylsulfanylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2276165
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
1-(4-bromo-3-methylphenyl)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1365872

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione (CID 126002561) is (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(Sc4ccccc4)o3)C2=O)cc1C.
What is the InChIKey of (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FVQPNXBWBDTGHR-WOJGMQOQSA-N. The full InChI is InChI=1S/C23H17BrN2O4S/c1-13-8-9-15(10-14(13)2)26-21(28)18(20(27)25-23(26)29)11-16-12-19(24)22(30-16)31-17-6-4-3-5-7-17/h3-12H,1-2H3,(H,25,27,29)/b18-11+.
What are the key properties of (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 497.37 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromo-5-phenylsulfanylfuran-2-yl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126002561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).