(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

C22H22ClNO3S — CID 126220848

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (PubChem CID 126220848) has the molecular formula C22H22ClNO3S and a molecular weight of 415.94 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126220848
• Molecular Formula: C22H22ClNO3S
• Molecular Weight: 415.94 g/mol
• Exact Mass: 415.10
• IUPAC Name: (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O
• InChI: InChI=1S/C22H22ClNO3S/c1-2-3-6-13-24-21(25)20(28-22(24)26)14-16-9-11-18(12-10-16)27-15-17-7-4-5-8-19(17)23/h4-5,7-12,14H,2-3,6,13,15H2,1H3/b20-14-
• InChIKey: ZAHJLRDVJLEKGF-ZHZULCJRSA-N
• XLogP: 6.15
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.94
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (CID 126220848) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is CCCCCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O.

What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The InChIKey is ZAHJLRDVJLEKGF-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H22ClNO3S/c1-2-3-6-13-24-21(25)20(28-22(24)26)14-16-9-11-18(12-10-16)27-15-17-7-4-5-8-19(17)23/h4-5,7-12,14H,2-3,6,13,15H2,1H3/b20-14-.

What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione has a molecular weight of 415.94 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).