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

C15H8BrN3O5S — CID 1370352

IUPAC5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C15H8BrN3O5S/c16-11-5-7(19(22)23)1-3-9(11)12-4-2-8(24-12)6-10-13(20)17-15(25)18-14(10)21/h1-6H,(H2,17,18,20,21,25)
InChIKeyVJRNMNSCQIRNGD-UHFFFAOYSA-N
MW422.22 g/mol
LogP2.53
Rot. Bonds3

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

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1370352) has the molecular formula C15H8BrN3O5S and a molecular weight of 422.22 g/mol. Its IUPAC name is 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1370352
Molecular FormulaC15H8BrN3O5S
Molecular Weight422.22 g/mol
Exact Mass420.94
IUPAC Name5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C15H8BrN3O5S/c16-11-5-7(19(22)23)1-3-9(11)12-4-2-8(24-12)6-10-13(20)17-15(25)18-14(10)21/h1-6H,(H2,17,18,20,21,25)
InChIKeyVJRNMNSCQIRNGD-UHFFFAOYSA-N
XLogP2.53
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.22
LogP ≤ 52.53
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-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1370352) is 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VJRNMNSCQIRNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrN3O5S/c16-11-5-7(19(22)23)1-3-9(11)12-4-2-8(24-12)6-10-13(20)17-15(25)18-14(10)21/h1-6H,(H2,17,18,20,21,25).
What are the key properties of 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 422.22 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1370352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).