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

C23H17ClN2O5S — CID 46257294

IUPAC(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)C2=O)cc1
InChIInChI=1S/C23H17ClN2O5S/c1-30-17-8-6-16(7-9-17)26-22(28)19(21(27)25-23(26)29)12-18-10-11-20(31-18)32-13-14-2-4-15(24)5-3-14/h2-12H,13H2,1H3,(H,25,27,29)/b19-12-
InChIKeyZTAWBQKTROUHHG-UNOMPAQXSA-N
MW468.92 g/mol
LogP4.90
Rot. Bonds6

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

(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 46257294) has the molecular formula C23H17ClN2O5S and a molecular weight of 468.92 g/mol. Its IUPAC name is (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID46257294
Molecular FormulaC23H17ClN2O5S
Molecular Weight468.92 g/mol
Exact Mass468.05
IUPAC Name(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)C2=O)cc1
InChIInChI=1S/C23H17ClN2O5S/c1-30-17-8-6-16(7-9-17)26-22(28)19(21(27)25-23(26)29)12-18-10-11-20(31-18)32-13-14-2-4-15(24)5-3-14/h2-12H,13H2,1H3,(H,25,27,29)/b19-12-
InChIKeyZTAWBQKTROUHHG-UNOMPAQXSA-N
XLogP4.90
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 54.90
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

5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3619132
(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 46257298
5-[(5-iodofuran-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1360306
(5E)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 92963130
(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 46254808
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2188387
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
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(5Z)-1-(4-chlorophenyl)-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 50858071
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 46257294) is (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(SCc4ccc(Cl)cc4)o3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZTAWBQKTROUHHG-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H17ClN2O5S/c1-30-17-8-6-16(7-9-17)26-22(28)19(21(27)25-23(26)29)12-18-10-11-20(31-18)32-13-14-2-4-15(24)5-3-14/h2-12H,13H2,1H3,(H,25,27,29)/b19-12-.
What are the key properties of (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 468.92 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[(4-chlorophenyl)methylsulfanyl]furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46257294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).