(5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

C24H21BrClFN2O4S — CID 126381496

About (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126381496) has the molecular formula C24H21BrClFN2O4S and a molecular weight of 567.86 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 126381496
• Molecular Formula: C24H21BrClFN2O4S
• Molecular Weight: 567.86 g/mol
• Exact Mass: 566.01
• IUPAC Name: (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O)N1CCCCC1
• InChI: InChI=1S/C24H21BrClFN2O4S/c25-17-10-15(11-18(26)22(17)33-14-16-6-2-3-7-19(16)27)12-20-23(31)29(24(32)34-20)13-21(30)28-8-4-1-5-9-28/h2-3,6-7,10-12H,1,4-5,8-9,13-14H2/b20-12-
• InChIKey: BURBFVFKZZRZSE-NDENLUEZSA-N
• XLogP: 5.87
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.86
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione (CID 126381496) is (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)C1=O)N1CCCCC1.

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

The InChIKey is BURBFVFKZZRZSE-NDENLUEZSA-N. The full InChI is InChI=1S/C24H21BrClFN2O4S/c25-17-10-15(11-18(26)22(17)33-14-16-6-2-3-7-19(16)27)12-20-23(31)29(24(32)34-20)13-21(30)28-8-4-1-5-9-28/h2-3,6-7,10-12H,1,4-5,8-9,13-14H2/b20-12-.

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

(5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 567.86 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126381496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).