4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C23H30N2O3S2 — CID 54552861

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

4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 54552861) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 54552861
• Molecular Formula: C23H30N2O3S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCCC1CCCN(c2ccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)cc2)C1
• InChI: InChI=1S/C23H30N2O3S2/c1-2-3-6-18-7-4-13-24(16-18)19-11-9-17(10-12-19)15-20-22(28)25(23(29)30-20)14-5-8-21(26)27/h9-12,15,18H,2-8,13-14,16H2,1H3,(H,26,27)
• InChIKey: ZLCXEVDXDDVFMS-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 54552861) is 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCCC1CCCN(c2ccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)cc2)C1.

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

The InChIKey is ZLCXEVDXDDVFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-2-3-6-18-7-4-13-24(16-18)19-11-9-17(10-12-19)15-20-22(28)25(23(29)30-20)14-5-8-21(26)27/h9-12,15,18H,2-8,13-14,16H2,1H3,(H,26,27).

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

4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 446.64 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 54552861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).