(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C21H16N2O5S — CID 46254808

IUPAC(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(SCc4ccco4)o3)C2=O)cc1
InChIInChI=1S/C21H16N2O5S/c1-13-4-6-14(7-5-13)23-20(25)17(19(24)22-21(23)26)11-15-8-9-18(28-15)29-12-16-3-2-10-27-16/h2-11H,12H2,1H3,(H,22,24,26)/b17-11-
InChIKeyIHYNCTQDTAHGHO-BOPFTXTBSA-N
MW408.44 g/mol
LogP4.14
Rot. Bonds5

About (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 46254808) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID46254808
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(SCc4ccco4)o3)C2=O)cc1
InChIInChI=1S/C21H16N2O5S/c1-13-4-6-14(7-5-13)23-20(25)17(19(24)22-21(23)26)11-15-8-9-18(28-15)29-12-16-3-2-10-27-16/h2-11H,12H2,1H3,(H,22,24,26)/b17-11-
InChIKeyIHYNCTQDTAHGHO-BOPFTXTBSA-N
XLogP4.14
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.14
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 46254808) is (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(SCc4ccco4)o3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is IHYNCTQDTAHGHO-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-13-4-6-14(7-5-13)23-20(25)17(19(24)22-21(23)26)11-15-8-9-18(28-15)29-12-16-3-2-10-27-16/h2-11H,12H2,1H3,(H,22,24,26)/b17-11-.
What are the key properties of (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 408.44 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(furan-2-ylmethylsulfanyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46254808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).