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

C22H19ClFNO5S2 — CID 19199034

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

4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 19199034) has the molecular formula C22H19ClFNO5S2 and a molecular weight of 495.98 g/mol. Its IUPAC name is 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 19199034
• Molecular Formula: C22H19ClFNO5S2
• Molecular Weight: 495.98 g/mol
• Exact Mass: 495.04
• IUPAC Name: 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)ccc1OCc1c(F)cccc1Cl
• InChI: InChI=1S/C22H19ClFNO5S2/c1-29-18-10-13(7-8-17(18)30-12-14-15(23)4-2-5-16(14)24)11-19-21(28)25(22(31)32-19)9-3-6-20(26)27/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,26,27)/b19-11+
• InChIKey: GEUWAFLRDGZQJZ-YBFXNURJSA-N
• XLogP: 5.13
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 19199034) is 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is COc1cc(/C=C2/SC(=S)N(CCCC(=O)O)C2=O)ccc1OCc1c(F)cccc1Cl.

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

The InChIKey is GEUWAFLRDGZQJZ-YBFXNURJSA-N. The full InChI is InChI=1S/C22H19ClFNO5S2/c1-29-18-10-13(7-8-17(18)30-12-14-15(23)4-2-5-16(14)24)11-19-21(28)25(22(31)32-19)9-3-6-20(26)27/h2,4-5,7-8,10-11H,3,6,9,12H2,1H3,(H,26,27)/b19-11+.

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

4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 495.98 g/mol, XLogP of 5.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 19199034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).