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

C23H30N2O3S2 — CID 139939335

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

4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 139939335) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 139939335
• Molecular Formula: C23H30N2O3S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: CCCCCC1CCN(c2ccc(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)cc2)C1
• InChI: InChI=1S/C23H30N2O3S2/c1-2-3-4-6-18-12-14-24(16-18)19-10-8-17(9-11-19)15-20-22(28)25(23(29)30-20)13-5-7-21(26)27/h8-11,15,18H,2-7,12-14,16H2,1H3,(H,26,27)/b20-15-
• InChIKey: GLLPNMKPFMRCCU-HKWRFOASSA-N
• XLogP: 5.16
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• 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': 'Aliphatic_long_chain', '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-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 139939335) is 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is CCCCCC1CCN(c2ccc(/C=C3\SC(=S)N(CCCC(=O)O)C3=O)cc2)C1.

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

The InChIKey is GLLPNMKPFMRCCU-HKWRFOASSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-2-3-4-6-18-12-14-24(16-18)19-10-8-17(9-11-19)15-20-22(28)25(23(29)30-20)13-5-7-21(26)27/h8-11,15,18H,2-7,12-14,16H2,1H3,(H,26,27)/b20-15-.

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

4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 446.64 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 139939335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).