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

C16H11N3O5S — CID 1138120

IUPAC5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
InChIInChI=1S/C16H11N3O5S/c1-8-2-3-9(19(22)23)6-11(8)13-5-4-10(24-13)7-12-14(20)17-16(25)18-15(12)21/h2-7H,1H3,(H2,17,18,20,21,25)
InChIKeyUXFDGLFBMZOLOG-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.08
Rot. Bonds3

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

5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1138120) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1138120
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
InChIInChI=1S/C16H11N3O5S/c1-8-2-3-9(19(22)23)6-11(8)13-5-4-10(24-13)7-12-14(20)17-16(25)18-15(12)21/h2-7H,1H3,(H2,17,18,20,21,25)
InChIKeyUXFDGLFBMZOLOG-UHFFFAOYSA-N
XLogP2.08
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.08
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-nitrophenyl)furan-2-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 690397
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
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2258373
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
5-[[5-(2-Methyl-6-nitrophenyl)furan-2-yl]methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 49821650
5-{[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1336469
5-{[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1370352
1-allyl-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2170126
5-[[5-(2-Methyl-3-nitro-phenyl)-2-furyl]methylene]-2-thioxo-hexahydropyrimidine-4,6-dione
CID 44583669

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1138120) is 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1.
What is the InChIKey of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UXFDGLFBMZOLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c1-8-2-3-9(19(22)23)6-11(8)13-5-4-10(24-13)7-12-14(20)17-16(25)18-15(12)21/h2-7H,1H3,(H2,17,18,20,21,25).
What are the key properties of 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 357.35 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1138120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).