(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

C28H26ClNO4S — CID 126154701

About (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126154701) has the molecular formula C28H26ClNO4S and a molecular weight of 508.04 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126154701
• Molecular Formula: C28H26ClNO4S
• Molecular Weight: 508.04 g/mol
• Exact Mass: 507.13
• IUPAC Name: (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1
• InChI: InChI=1S/C28H26ClNO4S/c1-19-8-6-11-21(14-19)18-34-26-23(29)15-22(16-24(26)33-2)17-25-27(31)30(28(32)35-25)13-7-12-20-9-4-3-5-10-20/h3-6,8-11,14-17H,7,12-13,18H2,1-2H3/b25-17+
• InChIKey: YOQZXENFFPCVEF-KOEQRZSOSA-N
• XLogP: 6.91
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.04
LogP ≤ 5	6.91
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 (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione (CID 126154701) is (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc(Cl)c1OCc1cccc(C)c1.

What is the InChIKey of (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is YOQZXENFFPCVEF-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H26ClNO4S/c1-19-8-6-11-21(14-19)18-34-26-23(29)15-22(16-24(26)33-2)17-25-27(31)30(28(32)35-25)13-7-12-20-9-4-3-5-10-20/h3-6,8-11,14-17H,7,12-13,18H2,1-2H3/b25-17+.

What are the key properties of (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 508.04 g/mol, XLogP of 6.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126154701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).