3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione

C18H15NO3S — CID 91586656

IUPAC3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione
SMILESCc1cccc(C2C(=O)C(=Cc3ccc(C)o3)C(=O)NC2=S)c1
InChIInChI=1S/C18H15NO3S/c1-10-4-3-5-12(8-10)15-16(20)14(17(21)19-18(15)23)9-13-7-6-11(2)22-13/h3-9,15H,1-2H3,(H,19,21,23)
InChIKeyXLUSKVHEEDEYNO-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.09
Rot. Bonds2

About 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione

3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione (PubChem CID 91586656) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione
PubChem CID91586656
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione
SMILESCc1cccc(C2C(=O)C(=Cc3ccc(C)o3)C(=O)NC2=S)c1
InChIInChI=1S/C18H15NO3S/c1-10-4-3-5-12(8-10)15-16(20)14(17(21)19-18(15)23)9-13-7-6-11(2)22-13/h3-9,15H,1-2H3,(H,19,21,23)
InChIKeyXLUSKVHEEDEYNO-UHFFFAOYSA-N
XLogP3.09
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione?
The IUPAC name of 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione (CID 91586656) is 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione?
The canonical SMILES for 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione is Cc1cccc(C2C(=O)C(=Cc3ccc(C)o3)C(=O)NC2=S)c1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione?
The InChIKey is XLUSKVHEEDEYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-10-4-3-5-12(8-10)15-16(20)14(17(21)19-18(15)23)9-13-7-6-11(2)22-13/h3-9,15H,1-2H3,(H,19,21,23).
What are the key properties of 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione?
3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione has a molecular weight of 325.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)methylidene]-5-(3-methylphenyl)-6-sulfanylidenepiperidine-2,4-dione is sourced from PubChem (CID 91586656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).