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

C21H14ClNO2S2 — CID 88888245

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

(5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 88888245) has the molecular formula C21H14ClNO2S2 and a molecular weight of 411.94 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 88888245
• Molecular Formula: C21H14ClNO2S2
• Molecular Weight: 411.94 g/mol
• Exact Mass: 411.02
• IUPAC Name: (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2cc(-c3ccc(Cl)cc3)cs2)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C21H14ClNO2S2/c22-17-8-6-15(7-9-17)16-10-18(26-13-16)11-19-20(24)23(21(25)27-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2/b19-11-
• InChIKey: MSENWTBGEXQZIN-ODLFYWEKSA-N
• XLogP: 6.30
• TPSA: 37.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.94
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 88888245) is (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cc(-c3ccc(Cl)cc3)cs2)C(=O)N1Cc1ccccc1.

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

The InChIKey is MSENWTBGEXQZIN-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H14ClNO2S2/c22-17-8-6-15(7-9-17)16-10-18(26-13-16)11-19-20(24)23(21(25)27-19)12-14-4-2-1-3-5-14/h1-11,13H,12H2/b19-11-.

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

(5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 411.94 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[4-(4-chlorophenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 88888245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).