4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C21H17N3O3S3 — CID 2135098

IUPAC4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIInChI=1S/C21H17N3O3S3/c25-18(26)9-4-10-23-20(27)17(30-21(23)28)12-14-13-24(15-6-2-1-3-7-15)22-19(14)16-8-5-11-29-16/h1-3,5-8,11-13H,4,9-10H2,(H,25,26)/b17-12-
InChIKeyRJQCDBSTSVHQLN-ATVHPVEESA-N
MW455.59 g/mol
LogP4.67
Rot. Bonds7

About 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 2135098) has the molecular formula C21H17N3O3S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID2135098
Molecular FormulaC21H17N3O3S3
Molecular Weight455.59 g/mol
Exact Mass455.04
IUPAC Name4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S
InChIInChI=1S/C21H17N3O3S3/c25-18(26)9-4-10-23-20(27)17(30-21(23)28)12-14-13-24(15-6-2-1-3-7-15)22-19(14)16-8-5-11-29-16/h1-3,5-8,11-13H,4,9-10H2,(H,25,26)/b17-12-
InChIKeyRJQCDBSTSVHQLN-ATVHPVEESA-N
XLogP4.67
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

((5Z)-4-Oxo-5-{[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-YL]methylene}-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 5933485
3-(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)acrylic acid
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3-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1905127
4-{5-[3-(4-Methylphenyl)-1-phenylpyrazol-4-yl]-3-(2-thienyl)(2-pyrazolinyl)}-4-oxobutanoic acid
CID 3749369
Antiviral Agent
CID 5222231
6-[(5E)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 1632447
6-{(5Z)-5-[(1,3-diphenyl-1H-pyrazol-4-yl)methylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}hexanoic acid
CID 1901773
4-{3-[1-phenyl-3-(2-thienyl)-1H-pyrazol-4-yl]acryloyl}morpholine
CID 2176100
N,N-dimethyl-1-phenyl-3-(2-thienyl)-1H-pyrazole-4-carboxamide
CID 976339
(Z)-6-(4-oxo-5-((1-phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)methylene)-2-thioxothiazolidin-3-yl)hexanoic acid
CID 1632449
2-(1-Phenyl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-3-((tetrahydrofuran-2-yl)methyl)thiazolidin-4-one
CID 2999373
4-[3-(1,3-Diphenyl-4-pyrazolyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3365775

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 2135098) is 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2cccs2)SC1=S.
What is the InChIKey of 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is RJQCDBSTSVHQLN-ATVHPVEESA-N. The full InChI is InChI=1S/C21H17N3O3S3/c25-18(26)9-4-10-23-20(27)17(30-21(23)28)12-14-13-24(15-6-2-1-3-7-15)22-19(14)16-8-5-11-29-16/h1-3,5-8,11-13H,4,9-10H2,(H,25,26)/b17-12-.
What are the key properties of 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 455.59 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-4-oxo-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 2135098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).