5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

C9H8N2O2S — CID 154061590

IUPAC5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCn1ccc(C=C2OC(=S)NC2=O)c1
InChIInChI=1S/C9H8N2O2S/c1-11-3-2-6(5-11)4-7-8(12)10-9(14)13-7/h2-5H,1H3,(H,10,12,14)
InChIKeyKHBQYUCBFXQYFU-UHFFFAOYSA-N
MW208.24 g/mol
LogP0.80
Rot. Bonds1

About 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one

5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 154061590) has the molecular formula C9H8N2O2S and a molecular weight of 208.24 g/mol. Its IUPAC name is 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID154061590
Molecular FormulaC9H8N2O2S
Molecular Weight208.24 g/mol
Exact Mass208.03
IUPAC Name5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCn1ccc(C=C2OC(=S)NC2=O)c1
InChIInChI=1S/C9H8N2O2S/c1-11-3-2-6(5-11)4-7-8(12)10-9(14)13-7/h2-5H,1H3,(H,10,12,14)
InChIKeyKHBQYUCBFXQYFU-UHFFFAOYSA-N
XLogP0.80
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one (CID 154061590) is 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is Cn1ccc(C=C2OC(=S)NC2=O)c1.
What is the InChIKey of 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is KHBQYUCBFXQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2S/c1-11-3-2-6(5-11)4-7-8(12)10-9(14)13-7/h2-5H,1H3,(H,10,12,14).
What are the key properties of 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one?
5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 208.24 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 154061590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).