(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione

C17H11BrClNO4S — CID 126059386

About (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126059386) has the molecular formula C17H11BrClNO4S and a molecular weight of 440.70 g/mol. Its IUPAC name is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126059386
• Molecular Formula: C17H11BrClNO4S
• Molecular Weight: 440.70 g/mol
• Exact Mass: 438.93
• IUPAC Name: (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione
• SMILES: COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(Br)cc1O
• InChI: InChI=1S/C17H11BrClNO4S/c1-24-14-6-9(10(18)8-13(14)21)7-15-16(22)20(17(23)25-15)12-5-3-2-4-11(12)19/h2-8,21H,1H3/b15-7-
• InChIKey: FURVSLNVQRAZSO-CHHVJCJISA-N
• XLogP: 5.06
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
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 (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione (CID 126059386) is (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)c(Br)cc1O.

What is the InChIKey of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is FURVSLNVQRAZSO-CHHVJCJISA-N. The full InChI is InChI=1S/C17H11BrClNO4S/c1-24-14-6-9(10(18)8-13(14)21)7-15-16(22)20(17(23)25-15)12-5-3-2-4-11(12)19/h2-8,21H,1H3/b15-7-.

What are the key properties of (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 440.70 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(2-chlorophenyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).