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

C15H8BrClN2O3S — CID 2272613

IUPAC5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C15H8BrClN2O3S/c16-10-3-1-7(5-11(10)17)12-4-2-8(22-12)6-9-13(20)18-15(23)19-14(9)21/h1-6H,(H2,18,19,20,21,23)
InChIKeyPCUPLJZPAHSOBP-UHFFFAOYSA-N
MW411.66 g/mol
LogP3.28
Rot. Bonds2

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

5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2272613) has the molecular formula C15H8BrClN2O3S and a molecular weight of 411.66 g/mol. Its IUPAC name is 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2272613
Molecular FormulaC15H8BrClN2O3S
Molecular Weight411.66 g/mol
Exact Mass409.91
IUPAC Name5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C15H8BrClN2O3S/c16-10-3-1-7(5-11(10)17)12-4-2-8(22-12)6-9-13(20)18-15(23)19-14(9)21/h1-6H,(H2,18,19,20,21,23)
InChIKeyPCUPLJZPAHSOBP-UHFFFAOYSA-N
XLogP3.28
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2272613) is 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1.
What is the InChIKey of 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PCUPLJZPAHSOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN2O3S/c16-10-3-1-7(5-11(10)17)12-4-2-8(22-12)6-9-13(20)18-15(23)19-14(9)21/h1-6H,(H2,18,19,20,21,23).
What are the key properties of 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 411.66 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2272613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).