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

C25H17BrClNO4S — CID 126275476

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

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126275476) has the molecular formula C25H17BrClNO4S and a molecular weight of 542.84 g/mol. Its IUPAC name is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126275476
• Molecular Formula: C25H17BrClNO4S
• Molecular Weight: 542.84 g/mol
• Exact Mass: 540.98
• IUPAC Name: (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H17BrClNO4S/c26-19-8-11-22(32-15-16-4-2-1-3-5-16)18(12-19)13-23-24(30)28(25(31)33-23)14-21(29)17-6-9-20(27)10-7-17/h1-13H,14-15H2/b23-13-
• InChIKey: BAWOCASREIDYGO-QRVIBDJDSA-N
• XLogP: 6.60
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.84
LogP ≤ 5	6.60
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 (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126275476) is (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O)c1ccc(Cl)cc1.

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

The InChIKey is BAWOCASREIDYGO-QRVIBDJDSA-N. The full InChI is InChI=1S/C25H17BrClNO4S/c26-19-8-11-22(32-15-16-4-2-1-3-5-16)18(12-19)13-23-24(30)28(25(31)33-23)14-21(29)17-6-9-20(27)10-7-17/h1-13H,14-15H2/b23-13-.

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

(5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 542.84 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126275476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).