4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C21H17ClFNO4S2 — CID 72655427

About 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655427) has the molecular formula C21H17ClFNO4S2 and a molecular weight of 465.96 g/mol. Its IUPAC name is 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655427
• Molecular Formula: C21H17ClFNO4S2
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.03
• IUPAC Name: 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2cccc(OCc3c(F)cccc3Cl)c2)SC1=S
• InChI: InChI=1S/C21H17ClFNO4S2/c22-16-6-2-7-17(23)15(16)12-28-14-5-1-4-13(10-14)11-18-20(27)24(21(29)30-18)9-3-8-19(25)26/h1-2,4-7,10-11H,3,8-9,12H2,(H,25,26)
• InChIKey: KZGMPJIIFYIGOE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655427) is 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

What is the SMILES notation for 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The canonical SMILES for 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2cccc(OCc3c(F)cccc3Cl)c2)SC1=S.

What is the InChIKey of 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is KZGMPJIIFYIGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO4S2/c22-16-6-2-7-17(23)15(16)12-28-14-5-1-4-13(10-14)11-18-20(27)24(21(29)30-18)9-3-8-19(25)26/h1-2,4-7,10-11H,3,8-9,12H2,(H,25,26).

What are the key properties of 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 465.96 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).