3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H9N3O2S2 — CID 101166668

IUPAC3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=C2C=CN(c3ccon3)C=C2)SC1=S
InChIInChI=1S/C12H9N3O2S2/c1-14-11(16)10(19-12(14)18)8-2-5-15(6-3-8)9-4-7-17-13-9/h2-7H,1H3
InChIKeyBBDNIFHVAXHCEV-UHFFFAOYSA-N
MW291.36 g/mol
LogP2.27
Rot. Bonds1

About 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 101166668) has the molecular formula C12H9N3O2S2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID101166668
Molecular FormulaC12H9N3O2S2
Molecular Weight291.36 g/mol
Exact Mass291.01
IUPAC Name3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=C2C=CN(c3ccon3)C=C2)SC1=S
InChIInChI=1S/C12H9N3O2S2/c1-14-11(16)10(19-12(14)18)8-2-5-15(6-3-8)9-4-7-17-13-9/h2-7H,1H3
InChIKeyBBDNIFHVAXHCEV-UHFFFAOYSA-N
XLogP2.27
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 101166668) is 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=C2C=CN(c3ccon3)C=C2)SC1=S.
What is the InChIKey of 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BBDNIFHVAXHCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S2/c1-14-11(16)10(19-12(14)18)8-2-5-15(6-3-8)9-4-7-17-13-9/h2-7H,1H3.
What are the key properties of 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 291.36 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-(1,2-oxazol-3-yl)-4-pyridinylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 101166668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).