3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one

C11H12N2O2S — CID 13045985

IUPAC3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC1(C)OC(=S)N(Nc2ccccc2)C1=O
InChIInChI=1S/C11H12N2O2S/c1-11(2)9(14)13(10(16)15-11)12-8-6-4-3-5-7-8/h3-7,12H,1-2H3
InChIKeyNJLLXKPMMNONQG-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.94
Rot. Bonds2

About 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one

3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 13045985) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID13045985
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCC1(C)OC(=S)N(Nc2ccccc2)C1=O
InChIInChI=1S/C11H12N2O2S/c1-11(2)9(14)13(10(16)15-11)12-8-6-4-3-5-7-8/h3-7,12H,1-2H3
InChIKeyNJLLXKPMMNONQG-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 13045985) is 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one is CC1(C)OC(=S)N(Nc2ccccc2)C1=O.
What is the InChIKey of 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is NJLLXKPMMNONQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-11(2)9(14)13(10(16)15-11)12-8-6-4-3-5-7-8/h3-7,12H,1-2H3.
What are the key properties of 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one?
3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 236.30 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5,5-dimethyl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 13045985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).