(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C20H13BrCl3NO3S — CID 126072533

About (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126072533) has the molecular formula C20H13BrCl3NO3S and a molecular weight of 533.66 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126072533
• Molecular Formula: C20H13BrCl3NO3S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 530.89
• IUPAC Name: (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
• SMILES: C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O
• InChI: InChI=1S/C20H13BrCl3NO3S/c1-2-5-25-19(26)17(29-20(25)27)9-12-6-13(21)18(16(24)8-12)28-10-11-3-4-14(22)15(23)7-11/h2-4,6-9H,1,5,10H2/b17-9+
• InChIKey: LXOVAFWWUIMHJD-RQZCQDPDSA-N
• XLogP: 7.21
• 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	533.66
LogP ≤ 5	7.21
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': 'isolated_alkene', '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)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126072533) is (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C1=O.

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

The InChIKey is LXOVAFWWUIMHJD-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H13BrCl3NO3S/c1-2-5-25-19(26)17(29-20(25)27)9-12-6-13(21)18(16(24)8-12)28-10-11-3-4-14(22)15(23)7-11/h2-4,6-9H,1,5,10H2/b17-9+.

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

(5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 533.66 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126072533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).