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

C21H18BrCl2NO3S — CID 17186129

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

(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 17186129) has the molecular formula C21H18BrCl2NO3S and a molecular weight of 515.26 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 17186129
• Molecular Formula: C21H18BrCl2NO3S
• Molecular Weight: 515.26 g/mol
• Exact Mass: 512.96
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O
• InChI: InChI=1S/C21H18BrCl2NO3S/c1-12(2)10-25-20(26)19(29-21(25)27)8-13-3-6-18(16(22)7-13)28-11-14-4-5-15(23)9-17(14)24/h3-9,12H,10-11H2,1-2H3/b19-8-
• InChIKey: XYYOZXUWCUVSIP-UWVJOHFNSA-N
• XLogP: 7.03
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.26
LogP ≤ 5	7.03
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)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione (CID 17186129) is (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is CC(C)CN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C1=O.

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

The InChIKey is XYYOZXUWCUVSIP-UWVJOHFNSA-N. The full InChI is InChI=1S/C21H18BrCl2NO3S/c1-12(2)10-25-20(26)19(29-21(25)27)8-13-3-6-18(16(22)7-13)28-11-14-4-5-15(23)9-17(14)24/h3-9,12H,10-11H2,1-2H3/b19-8-.

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

(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 515.26 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 17186129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).