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

C27H24ClNO3S — CID 18837104

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

(5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18837104) has the molecular formula C27H24ClNO3S and a molecular weight of 478.01 g/mol. Its IUPAC name is (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18837104
• Molecular Formula: C27H24ClNO3S
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.12
• IUPAC Name: (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1
• InChI: InChI=1S/C27H24ClNO3S/c1-2-3-4-19-7-13-23(14-8-19)29-26(30)25(33-27(29)31)17-20-9-15-24(16-10-20)32-18-21-5-11-22(28)12-6-21/h5-17H,2-4,18H2,1H3/b25-17-
• InChIKey: SBKMJDBUCXHPDZ-UQQQWYQISA-N
• XLogP: 7.50
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	7.50
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-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18837104) is (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCCCc1ccc(N2C(=O)S/C(=C\c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)cc1.

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

The InChIKey is SBKMJDBUCXHPDZ-UQQQWYQISA-N. The full InChI is InChI=1S/C27H24ClNO3S/c1-2-3-4-19-7-13-23(14-8-19)29-26(30)25(33-27(29)31)17-20-9-15-24(16-10-20)32-18-21-5-11-22(28)12-6-21/h5-17H,2-4,18H2,1H3/b25-17-.

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

(5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 478.01 g/mol, XLogP of 7.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(4-butylphenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18837104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).