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

C9H9N3OS2 — CID 4774640

IUPAC3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cnn(C)c2)SC1=S
InChIInChI=1S/C9H9N3OS2/c1-11-5-6(4-10-11)3-7-8(13)12(2)9(14)15-7/h3-5H,1-2H3
InChIKeyQRAPWTSMONNETH-UHFFFAOYSA-N
MW239.33 g/mol
LogP1.25
Rot. Bonds1

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

3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4774640) has the molecular formula C9H9N3OS2 and a molecular weight of 239.33 g/mol. Its IUPAC name is 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4774640
Molecular FormulaC9H9N3OS2
Molecular Weight239.33 g/mol
Exact Mass239.02
IUPAC Name3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1C(=O)C(=Cc2cnn(C)c2)SC1=S
InChIInChI=1S/C9H9N3OS2/c1-11-5-6(4-10-11)3-7-8(13)12(2)9(14)15-7/h3-5H,1-2H3
InChIKeyQRAPWTSMONNETH-UHFFFAOYSA-N
XLogP1.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.33
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
5-[(3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2865365
5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1251620
carbon dioxide;(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 158566439
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471004
(5E)-3-methyl-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1250058
3-methyl-2-sulfanylidene-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2864525
(5E)-5-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2253111
(5E)-5-[(4-butoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131365

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4774640) is 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cnn(C)c2)SC1=S.
What is the InChIKey of 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QRAPWTSMONNETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS2/c1-11-5-6(4-10-11)3-7-8(13)12(2)9(14)15-7/h3-5H,1-2H3.
What are the key properties of 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 239.33 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4774640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).