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

C23H12Br2Cl3NO3S — CID 126065865

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

(5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126065865) has the molecular formula C23H12Br2Cl3NO3S and a molecular weight of 648.59 g/mol. Its IUPAC name is (5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126065865
• Molecular Formula: C23H12Br2Cl3NO3S
• Molecular Weight: 648.59 g/mol
• Exact Mass: 644.80
• IUPAC Name: (5Z)-3-(2-chlorophenyl)-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)N1c1ccccc1Cl
• InChI: InChI=1S/C23H12Br2Cl3NO3S/c24-14-7-13(8-15(25)21(14)32-11-12-5-6-16(26)18(28)9-12)10-20-22(30)29(23(31)33-20)19-4-2-1-3-17(19)27/h1-10H,11H2/b20-10-
• InChIKey: PUXODMMHNQCSAU-JMIUGGIZSA-N
• XLogP: 8.99
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.59
LogP ≤ 5	8.99
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 (5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126065865) is (5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-(2-chlorophenyl)-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)N1c1ccccc1Cl.

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

The InChIKey is PUXODMMHNQCSAU-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H12Br2Cl3NO3S/c24-14-7-13(8-15(25)21(14)32-11-12-5-6-16(26)18(28)9-12)10-20-22(30)29(23(31)33-20)19-4-2-1-3-17(19)27/h1-10H,11H2/b20-10-.

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

(5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 648.59 g/mol, XLogP of 8.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-chlorophenyl)-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126065865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).