(5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C24H25Cl2N3O3S — CID 142772758

About (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 142772758) has the molecular formula C24H25Cl2N3O3S and a molecular weight of 506.46 g/mol. Its IUPAC name is (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 142772758
• Molecular Formula: C24H25Cl2N3O3S
• Molecular Weight: 506.46 g/mol
• Exact Mass: 505.10
• IUPAC Name: (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC(c1ccc(Cl)cc1)N1CCN(CCO)CC1
• InChI: InChI=1S/C24H25Cl2N3O3S/c25-19-5-1-17(2-6-19)15-22-23(31)29(24(32)33-22)16-21(18-3-7-20(26)8-4-18)28-11-9-27(10-12-28)13-14-30/h1-8,15,21,30H,9-14,16H2/b22-15-
• InChIKey: QHZHHHNKLGQLQG-JCMHNJIXSA-N
• XLogP: 4.38
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.46
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 142772758) is (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc(Cl)cc2)C(=O)N1CC(c1ccc(Cl)cc1)N1CCN(CCO)CC1.

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

The InChIKey is QHZHHHNKLGQLQG-JCMHNJIXSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3S/c25-19-5-1-17(2-6-19)15-22-23(31)29(24(32)33-22)16-21(18-3-7-20(26)8-4-18)28-11-9-27(10-12-28)13-14-30/h1-8,15,21,30H,9-14,16H2/b22-15-.

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

(5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 506.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142772758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).