(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C18H10BrClFNO4S — CID 124668018

About (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124668018) has the molecular formula C18H10BrClFNO4S and a molecular weight of 470.70 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124668018
• Molecular Formula: C18H10BrClFNO4S
• Molecular Weight: 470.70 g/mol
• Exact Mass: 468.92
• IUPAC Name: (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2
• InChI: InChI=1S/C18H10BrClFNO4S/c19-11-3-9(1-2-13(11)21)4-16-17(23)22(18(24)27-16)7-10-5-14-15(6-12(10)20)26-8-25-14/h1-6H,7-8H2/b16-4+
• InChIKey: SHGXMYLWKDNPSK-AYSLTRBKSA-N
• XLogP: 5.21
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 124668018) is (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(F)c(Br)c2)C(=O)N1Cc1cc2c(cc1Cl)OCO2.

What is the InChIKey of (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SHGXMYLWKDNPSK-AYSLTRBKSA-N. The full InChI is InChI=1S/C18H10BrClFNO4S/c19-11-3-9(1-2-13(11)21)4-16-17(23)22(18(24)27-16)7-10-5-14-15(6-12(10)20)26-8-25-14/h1-6H,7-8H2/b16-4+.

What are the key properties of (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.70 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124668018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).