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

C24H21Br2Cl2NO3S — CID 126129312

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

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126129312) has the molecular formula C24H21Br2Cl2NO3S and a molecular weight of 634.22 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126129312
• Molecular Formula: C24H21Br2Cl2NO3S
• Molecular Weight: 634.22 g/mol
• Exact Mass: 630.90
• IUPAC Name: (5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(=O)N1CC1CCCCC1
• InChI: InChI=1S/C24H21Br2Cl2NO3S/c25-17-8-16(9-18(26)22(17)32-13-15-6-7-19(27)20(28)10-15)11-21-23(30)29(24(31)33-21)12-14-4-2-1-3-5-14/h6-11,14H,1-5,12-13H2/b21-11+
• InChIKey: DGPBUBDVEOHFLJ-SRZZPIQSSA-N
• XLogP: 8.71
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	8.71
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-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126129312) is (5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(=O)N1CC1CCCCC1.

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

The InChIKey is DGPBUBDVEOHFLJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C24H21Br2Cl2NO3S/c25-17-8-16(9-18(26)22(17)32-13-15-6-7-19(27)20(28)10-15)11-21-23(30)29(24(31)33-21)12-14-4-2-1-3-5-14/h6-11,14H,1-5,12-13H2/b21-11+.

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

(5E)-3-(cyclohexylmethyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 634.22 g/mol, XLogP of 8.71, 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-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126129312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).