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

C24H16BrClFNO3S — CID 5101612

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

5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 5101612) has the molecular formula C24H16BrClFNO3S and a molecular weight of 532.82 g/mol. Its IUPAC name is 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 5101612
• Molecular Formula: C24H16BrClFNO3S
• Molecular Weight: 532.82 g/mol
• Exact Mass: 530.97
• IUPAC Name: 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C24H16BrClFNO3S/c25-17-9-10-21(31-14-15-5-2-1-3-6-15)16(11-17)12-22-23(29)28(24(30)32-22)13-18-19(26)7-4-8-20(18)27/h1-12H,13-14H2
• InChIKey: HZZUDGMMFRLXPY-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.82
LogP ≤ 5	7.06
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 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 5101612) is 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cc(Br)ccc2OCc2ccccc2)C(=O)N1Cc1c(F)cccc1Cl.

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

The InChIKey is HZZUDGMMFRLXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrClFNO3S/c25-17-9-10-21(31-14-15-5-2-1-3-6-15)16(11-17)12-22-23(29)28(24(30)32-22)13-18-19(26)7-4-8-20(18)27/h1-12H,13-14H2.

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

5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 532.82 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 5101612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).