5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H9N3O5S — CID 690397

IUPAC5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H9N3O5S/c19-13-11(14(20)17-15(24)16-13)7-10-4-5-12(23-10)8-2-1-3-9(6-8)18(21)22/h1-7H,(H2,16,17,19,20,24)
InChIKeyCVKZWFIPOAILBO-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.77
Rot. Bonds3

About 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 690397) has the molecular formula C15H9N3O5S and a molecular weight of 343.32 g/mol. Its IUPAC name is 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID690397
Molecular FormulaC15H9N3O5S
Molecular Weight343.32 g/mol
Exact Mass343.03
IUPAC Name5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIInChI=1S/C15H9N3O5S/c19-13-11(14(20)17-15(24)16-13)7-10-4-5-12(23-10)8-2-1-3-9(6-8)18(21)22/h1-7H,(H2,16,17,19,20,24)
InChIKeyCVKZWFIPOAILBO-UHFFFAOYSA-N
XLogP1.77
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[5-(3-Nitro-phenyl)-furan-2-ylmethylene]-thiazolidine-2,4-dione
CID 1576348
5-[[5-(2-Nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 691845
5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698872
5-[[5-(2-Nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2256034
1-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)piperidine
CID 5889461
5-[1-(5-Nitro-furan-2-yl)-meth-(Z)-ylidene]-1-m-tolyl-pyrimidine-2,4,6-trione
CID 2201978
1-allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2262142
5-[(5-{4-Nitrophenyl}-2-furyl)methylene]-2-thioxo-4-imidazolidinone
CID 5718019
(5E)-5-{[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene}-1-phenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1922206
6-Hydroxy-4-methyl-5-{[5-(3-nitrophenyl)(2-furyl)]methylene}-2-oxopyridine-3-c arbonitrile
CID 18530673
5-[[5-(4-Methoxy-2-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1921422
5-[(5-{5-nitro-2-methylphenyl}-2-furyl)methylene]-1,3-diphenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1142371

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 690397) is 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1.
What is the InChIKey of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CVKZWFIPOAILBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O5S/c19-13-11(14(20)17-15(24)16-13)7-10-4-5-12(23-10)8-2-1-3-9(6-8)18(21)22/h1-7H,(H2,16,17,19,20,24).
What are the key properties of 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 343.32 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 690397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).