2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

C26H20Cl2N2O4S4 — CID 4014400

About 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid

2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 4014400) has the molecular formula C26H20Cl2N2O4S4 and a molecular weight of 623.63 g/mol. Its IUPAC name is 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 4014400
• Molecular Formula: C26H20Cl2N2O4S4
• Molecular Weight: 623.63 g/mol
• Exact Mass: 621.97
• IUPAC Name: 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)C(CCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)N1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S
• InChI: InChI=1S/C26H20Cl2N2O4S4/c27-17-8-4-15(5-9-17)13-20-22(31)29(25(35)37-20)12-2-1-3-19(24(33)34)30-23(32)21(38-26(30)36)14-16-6-10-18(28)11-7-16/h4-11,13-14,19H,1-3,12H2,(H,33,34)
• InChIKey: MLNQFRQBPJFQAI-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.63
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid (CID 4014400) is 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)C(CCCCN1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S)N1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S.

What is the InChIKey of 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is MLNQFRQBPJFQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4S4/c27-17-8-4-15(5-9-17)13-20-22(31)29(25(35)37-20)12-2-1-3-19(24(33)34)30-23(32)21(38-26(30)36)14-16-6-10-18(28)11-7-16/h4-11,13-14,19H,1-3,12H2,(H,33,34).

What are the key properties of 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid?

2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 623.63 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 4014400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).