(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C20H12Br2ClNO3S — CID 126051428

About (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 126051428) has the molecular formula C20H12Br2ClNO3S and a molecular weight of 541.65 g/mol. Its IUPAC name is (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126051428
• Molecular Formula: C20H12Br2ClNO3S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 538.86
• IUPAC Name: (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
• SMILES: C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O
• InChI: InChI=1S/C20H12Br2ClNO3S/c1-2-7-24-19(25)17(28-20(24)26)10-13-8-15(21)18(16(22)9-13)27-11-12-3-5-14(23)6-4-12/h1,3-6,8-10H,7,11H2/b17-10+
• InChIKey: XFZVFRXKSBJIJO-LICLKQGHSA-N
• XLogP: 6.11
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	6.11
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 126051428) is (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O.

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

The InChIKey is XFZVFRXKSBJIJO-LICLKQGHSA-N. The full InChI is InChI=1S/C20H12Br2ClNO3S/c1-2-7-24-19(25)17(28-20(24)26)10-13-8-15(21)18(16(22)9-13)27-11-12-3-5-14(23)6-4-12/h1,3-6,8-10H,7,11H2/b17-10+.

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

(5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 541.65 g/mol, XLogP of 6.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126051428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).