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

C20H14N4O3S2 — CID 6314772

IUPAC2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC1=S
InChIInChI=1S/C20H14N4O3S2/c25-17(26)12-23-19(27)16(29-20(23)28)10-14-11-24(15-4-2-1-3-5-15)22-18(14)13-6-8-21-9-7-13/h1-11H,12H2,(H,25,26)/b16-10-
InChIKeyJNPQZUBMYSJYAP-YBEGLDIGSA-N
MW422.49 g/mol
LogP3.22
Rot. Bonds5

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

2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6314772) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID6314772
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC Name2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC1=S
InChIInChI=1S/C20H14N4O3S2/c25-17(26)12-23-19(27)16(29-20(23)28)10-14-11-24(15-4-2-1-3-5-15)22-18(14)13-6-8-21-9-7-13/h1-11H,12H2,(H,25,26)/b16-10-
InChIKeyJNPQZUBMYSJYAP-YBEGLDIGSA-N
XLogP3.22
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.22
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'}

Analyze 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-benzyl-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6314764
2-[(5Z)-5-[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 57328789
2-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 171350201
2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3659307
2-[4-oxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2909170
3-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2015276
2-[5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4123275
2-[(5E)-5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6114629
2-[5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3826346
6-[(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6184140
(5E)-3-ethyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6370906
(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6314772) is 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccncc2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is JNPQZUBMYSJYAP-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c25-17(26)12-23-19(27)16(29-20(23)28)10-14-11-24(15-4-2-1-3-5-15)22-18(14)13-6-8-21-9-7-13/h1-11H,12H2,(H,25,26)/b16-10-.
What are the key properties of 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 422.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6314772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).