6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide

C22H20ClIN2O2S2 — CID 6204007

About 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide

6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide (PubChem CID 6204007) has the molecular formula C22H20ClIN2O2S2 and a molecular weight of 570.91 g/mol. Its IUPAC name is 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide
• PubChem CID: 6204007
• Molecular Formula: C22H20ClIN2O2S2
• Molecular Weight: 570.91 g/mol
• Exact Mass: 569.97
• IUPAC Name: 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(I)cc1
• InChI: InChI=1S/C22H20ClIN2O2S2/c23-16-7-5-15(6-8-16)14-19-21(28)26(22(29)30-19)13-3-1-2-4-20(27)25-18-11-9-17(24)10-12-18/h5-12,14H,1-4,13H2,(H,25,27)/b19-14-
• InChIKey: ZMLSUXTWQKWLOI-RGEXLXHISA-N
• XLogP: 6.34
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.91
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide (CID 6204007) is 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)Nc1ccc(I)cc1.

What is the InChIKey of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide?

The InChIKey is ZMLSUXTWQKWLOI-RGEXLXHISA-N. The full InChI is InChI=1S/C22H20ClIN2O2S2/c23-16-7-5-15(6-8-16)14-19-21(28)26(22(29)30-19)13-3-1-2-4-20(27)25-18-11-9-17(24)10-12-18/h5-12,14H,1-4,13H2,(H,25,27)/b19-14-.

What are the key properties of 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide?

6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide has a molecular weight of 570.91 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-iodophenyl)hexanamide is sourced from PubChem (CID 6204007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).