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

C17H13N3O5S — CID 1243536

IUPAC5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S/c1-8-5-11(9(2)13(6-8)20(23)24)14-4-3-10(25-14)7-12-15(21)18-17(26)19-16(12)22/h3-7H,1-2H3,(H2,18,19,21,22,26)
InChIKeyCLSSCLQBLUTPEM-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.39
Rot. Bonds3

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

5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1243536) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1243536
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13N3O5S/c1-8-5-11(9(2)13(6-8)20(23)24)14-4-3-10(25-14)7-12-15(21)18-17(26)19-16(12)22/h3-7H,1-2H3,(H2,18,19,21,22,26)
InChIKeyCLSSCLQBLUTPEM-UHFFFAOYSA-N
XLogP2.39
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1243536) is 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is CLSSCLQBLUTPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-8-5-11(9(2)13(6-8)20(23)24)14-4-3-10(25-14)7-12-15(21)18-17(26)19-16(12)22/h3-7H,1-2H3,(H2,18,19,21,22,26).
What are the key properties of 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 371.37 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,5-dimethyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1243536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).