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

C19H12ClN3O2S — CID 4315391

IUPAC5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
InChIInChI=1S/C19H12ClN3O2S/c20-14-8-6-12(7-9-14)17-13(10-16-18(24)21-19(25)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25)
InChIKeyXRSPZHGMGXNSKE-UHFFFAOYSA-N
MW381.84 g/mol
LogP4.52
Rot. Bonds3

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

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4315391) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4315391
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
InChIInChI=1S/C19H12ClN3O2S/c20-14-8-6-12(7-9-14)17-13(10-16-18(24)21-19(25)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25)
InChIKeyXRSPZHGMGXNSKE-UHFFFAOYSA-N
XLogP4.52
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 3390592
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2003997
(5Z)-4-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-2-one
CID 135782207
(5Z)-2-(4-chlorophenyl)imino-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 166610900
(5Z)-5-[[3-(2-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87519950
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2139075
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 46233218
(5Z)-3-benzyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 6244728
3-butyl-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4249281
3-[(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2015276
4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 1356286
(4E)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-1H-pyrazol-5-one
CID 6344037

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 4315391) is 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1.
What is the InChIKey of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XRSPZHGMGXNSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/c20-14-8-6-12(7-9-14)17-13(10-16-18(24)21-19(25)26-16)11-23(22-17)15-4-2-1-3-5-15/h1-11H,(H,21,24,25).
What are the key properties of 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 381.84 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4315391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).