(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione

C22H21ClFNO3S — CID 126205607

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

(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (PubChem CID 126205607) has the molecular formula C22H21ClFNO3S and a molecular weight of 433.93 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126205607
• Molecular Formula: C22H21ClFNO3S
• Molecular Weight: 433.93 g/mol
• Exact Mass: 433.09
• IUPAC Name: (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCCCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O
• InChI: InChI=1S/C22H21ClFNO3S/c1-2-3-4-10-25-21(26)20(29-22(25)27)13-15-8-9-19(18(23)12-15)28-14-16-6-5-7-17(24)11-16/h5-9,11-13H,2-4,10,14H2,1H3/b20-13-
• InChIKey: BZWDZKHZEPSZPE-MOSHPQCFSA-N
• XLogP: 6.28
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.93
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione (CID 126205607) is (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is CCCCCN1C(=O)S/C(=C\c2ccc(OCc3cccc(F)c3)c(Cl)c2)C1=O.

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

The InChIKey is BZWDZKHZEPSZPE-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H21ClFNO3S/c1-2-3-4-10-25-21(26)20(29-22(25)27)13-15-8-9-19(18(23)12-15)28-14-16-6-5-7-17(24)11-16/h5-9,11-13H,2-4,10,14H2,1H3/b20-13-.

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

(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione has a molecular weight of 433.93 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-pentyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126205607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).