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

C25H25Cl2NO3S — CID 126137646

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

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126137646) has the molecular formula C25H25Cl2NO3S and a molecular weight of 490.45 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126137646
• Molecular Formula: C25H25Cl2NO3S
• Molecular Weight: 490.45 g/mol
• Exact Mass: 489.09
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C25H25Cl2NO3S/c1-16-7-9-18(10-8-16)15-31-23-20(26)11-19(12-21(23)27)13-22-24(29)28(25(30)32-22)14-17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3/b22-13+
• InChIKey: IYWPIUXMMJZGAS-LPYMAVHISA-N
• XLogP: 7.50
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.45
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', '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 (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126137646) is (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(COc2c(Cl)cc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)cc2Cl)cc1.

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

The InChIKey is IYWPIUXMMJZGAS-LPYMAVHISA-N. The full InChI is InChI=1S/C25H25Cl2NO3S/c1-16-7-9-18(10-8-16)15-31-23-20(26)11-19(12-21(23)27)13-22-24(29)28(25(30)32-22)14-17-5-3-2-4-6-17/h7-13,17H,2-6,14-15H2,1H3/b22-13+.

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

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 490.45 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(cyclohexylmethyl)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126137646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).