(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one

C13H14N2O2S — CID 2259994

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S
InChIInChI=1S/C13H14N2O2S/c1-14(2)10-6-4-9(5-7-10)8-11-12(16)15(3)13(18)17-11/h4-8H,1-3H3/b11-8+
InChIKeyOWEKIJTVEPVMLJ-DHZHZOJOSA-N
MW262.33 g/mol
LogP1.87
Rot. Bonds2

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 2259994) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID2259994
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S
InChIInChI=1S/C13H14N2O2S/c1-14(2)10-6-4-9(5-7-10)8-11-12(16)15(3)13(18)17-11/h4-8H,1-3H3/b11-8+
InChIKeyOWEKIJTVEPVMLJ-DHZHZOJOSA-N
XLogP1.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one (CID 2259994) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one is CN1C(=O)/C(=C\c2ccc(N(C)C)cc2)OC1=S.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is OWEKIJTVEPVMLJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-14(2)10-6-4-9(5-7-10)8-11-12(16)15(3)13(18)17-11/h4-8H,1-3H3/b11-8+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 262.33 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 2259994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).