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

C22H18ClN3O2S — CID 46233218

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

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 46233218) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 46233218
• Molecular Formula: C22H18ClN3O2S
• Molecular Weight: 423.93 g/mol
• Exact Mass: 423.08
• IUPAC Name: (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O
• InChI: InChI=1S/C22H18ClN3O2S/c1-2-12-25-21(27)19(29-22(25)28)13-16-14-26(18-6-4-3-5-7-18)24-20(16)15-8-10-17(23)11-9-15/h3-11,13-14H,2,12H2,1H3/b19-13-
• InChIKey: KFNFEJVMEFAITK-UYRXBGFRSA-N
• XLogP: 5.64
• TPSA: 55.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.93
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 46233218) is (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O.

What is the InChIKey of (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The InChIKey is KFNFEJVMEFAITK-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-2-12-25-21(27)19(29-22(25)28)13-16-14-26(18-6-4-3-5-7-18)24-20(16)15-8-10-17(23)11-9-15/h3-11,13-14H,2,12H2,1H3/b19-13-.

What are the key properties of (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 423.93 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46233218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).