(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C25H16Br2FNO4S — CID 126226604

About (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126226604) has the molecular formula C25H16Br2FNO4S and a molecular weight of 605.28 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126226604
• Molecular Formula: C25H16Br2FNO4S
• Molecular Weight: 605.28 g/mol
• Exact Mass: 602.92
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O)c1ccc(Br)cc1
• InChI: InChI=1S/C25H16Br2FNO4S/c26-18-6-4-17(5-7-18)21(30)13-29-24(31)23(34-25(29)32)12-16-3-10-22(20(27)11-16)33-14-15-1-8-19(28)9-2-15/h1-12H,13-14H2/b23-12-
• InChIKey: YVQHVODDLJGDKD-FMCGGJTJSA-N
• XLogP: 6.85
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.28
LogP ≤ 5	6.85
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-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126226604) is (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O)c1ccc(Br)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YVQHVODDLJGDKD-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H16Br2FNO4S/c26-18-6-4-17(5-7-18)21(30)13-29-24(31)23(34-25(29)32)12-16-3-10-22(20(27)11-16)33-14-15-1-8-19(28)9-2-15/h1-12H,13-14H2/b23-12-.

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

(5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 605.28 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-bromophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126226604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).