3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H17N3O4S — CID 4755575

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1c(N2C(=O)SC(=Cc3ccc(O)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O4S/c1-13-18(20(27)24(22(13)2)15-6-4-3-5-7-15)23-19(26)17(29-21(23)28)12-14-8-10-16(25)11-9-14/h3-12,25H,1-2H3
InChIKeyGQUZAYFKJMFUST-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.43
Rot. Bonds3

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4755575) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4755575
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1c(N2C(=O)SC(=Cc3ccc(O)cc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H17N3O4S/c1-13-18(20(27)24(22(13)2)15-6-4-3-5-7-15)23-19(26)17(29-21(23)28)12-14-8-10-16(25)11-9-14/h3-12,25H,1-2H3
InChIKeyGQUZAYFKJMFUST-UHFFFAOYSA-N
XLogP3.43
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione 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

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1364241
4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207629
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6533008
5-[[4-(dimethylamino)phenyl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-imino-1,3-thiazolidin-4-one
CID 3446741
3-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2856052
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636931
(5Z)-3-(4-hydroxyphenyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840254
3-[4-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27413449
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283879
(5Z)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16636928
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[[4-(3,5-diphenylpyrazol-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3444753
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368680

Frequently Asked Questions

What is the IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4755575) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1c(N2C(=O)SC(=Cc3ccc(O)cc3)C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is GQUZAYFKJMFUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-13-18(20(27)24(22(13)2)15-6-4-3-5-7-15)23-19(26)17(29-21(23)28)12-14-8-10-16(25)11-9-14/h3-12,25H,1-2H3.
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4755575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).