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

C16H11N3O5S — CID 1336469

IUPAC5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5S/c1-8-2-3-9(6-12(8)19(22)23)13-5-4-10(24-13)7-11-14(20)17-16(25)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,25)
InChIKeyKZBCQHXZKWJVRD-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.08
Rot. Bonds3

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

5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1336469) has the molecular formula C16H11N3O5S and a molecular weight of 357.35 g/mol. Its IUPAC name is 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1336469
Molecular FormulaC16H11N3O5S
Molecular Weight357.35 g/mol
Exact Mass357.04
IUPAC Name5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O5S/c1-8-2-3-9(6-12(8)19(22)23)13-5-4-10(24-13)7-11-14(20)17-16(25)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,25)
InChIKeyKZBCQHXZKWJVRD-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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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1336469) is 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KZBCQHXZKWJVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S/c1-8-2-3-9(6-12(8)19(22)23)13-5-4-10(24-13)7-11-14(20)17-16(25)18-15(11)21/h2-7H,1H3,(H2,17,18,20,21,25).
What are the key properties of 5-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(4-methyl-3-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-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1336469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).