2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione

C11H8N2O5S — CID 5496249

IUPAC2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H8N2O5S/c14-6-2-4(3-7(15)8(6)16)1-5-9(17)12-11(19)13-10(5)18/h1-3,14-16H,(H2,12,13,17,18,19)
InChIKeyJSCYLMVAAKULLP-UHFFFAOYSA-N
MW280.26 g/mol
LogP-0.28
Rot. Bonds1

About 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione

2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 5496249) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID5496249
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C11H8N2O5S/c14-6-2-4(3-7(15)8(6)16)1-5-9(17)12-11(19)13-10(5)18/h1-3,14-16H,(H2,12,13,17,18,19)
InChIKeyJSCYLMVAAKULLP-UHFFFAOYSA-N
XLogP-0.28
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione (CID 5496249) is 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is JSCYLMVAAKULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-6-2-4(3-7(15)8(6)16)1-5-9(17)12-11(19)13-10(5)18/h1-3,14-16H,(H2,12,13,17,18,19).
What are the key properties of 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 280.26 g/mol, XLogP of -0.28, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[(3,4,5-trihydroxyphenyl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 5496249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).