5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

C17H25N3O2S — CID 87467496

IUPAC5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCCc1nn(CCCCC)cc1C=C1SC(=O)NC1=O
InChIInChI=1S/C17H25N3O2S/c1-3-5-7-9-14-13(11-15-16(21)18-17(22)23-15)12-20(19-14)10-8-6-4-2/h11-12H,3-10H2,1-2H3,(H,18,21,22)
InChIKeyRCSOYISELQSUEV-UHFFFAOYSA-N
MW335.47 g/mol
LogP4.13
Rot. Bonds9

About 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87467496) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87467496
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCCCCc1nn(CCCCC)cc1C=C1SC(=O)NC1=O
InChIInChI=1S/C17H25N3O2S/c1-3-5-7-9-14-13(11-15-16(21)18-17(22)23-15)12-20(19-14)10-8-6-4-2/h11-12H,3-10H2,1-2H3,(H,18,21,22)
InChIKeyRCSOYISELQSUEV-UHFFFAOYSA-N
XLogP4.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
CID 1237580
(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
(5E)-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 19580595
(5Z)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methylidene]-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one
CID 19615705
(5Z)-5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87467495
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione;ethane
CID 91278477
3-[[1-(2-Methylhexyl)-5-propylpyrazol-4-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 123142683
3-[[1-(3-Cyclopropylpropyl)-5-ethylpyrazol-4-yl]methylidene]pyrrolidine-2,5-dione
CID 123671872
(5Z)-5-[(3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 152037896
(5Z)-5-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1237581
5-[(1-Ethyl-3-methylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4147488
5-[(1-Benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4509241

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 87467496) is 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is CCCCCc1nn(CCCCC)cc1C=C1SC(=O)NC1=O.
What is the InChIKey of 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RCSOYISELQSUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-3-5-7-9-14-13(11-15-16(21)18-17(22)23-15)12-20(19-14)10-8-6-4-2/h11-12H,3-10H2,1-2H3,(H,18,21,22).
What are the key properties of 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 335.47 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dipentylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87467496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).