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

C26H23Cl2N3O2S3 — CID 6387894

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

6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide (PubChem CID 6387894) has the molecular formula C26H23Cl2N3O2S3 and a molecular weight of 576.60 g/mol. Its IUPAC name is 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
• PubChem CID: 6387894
• Molecular Formula: C26H23Cl2N3O2S3
• Molecular Weight: 576.60 g/mol
• Exact Mass: 575.03
• IUPAC Name: 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1ncc(Cc2ccc(Cl)cc2)s1
• InChI: InChI=1S/C26H23Cl2N3O2S3/c27-19-9-5-17(6-10-19)14-21-16-29-25(35-21)30-23(32)4-2-1-3-13-31-24(33)22(36-26(31)34)15-18-7-11-20(28)12-8-18/h5-12,15-16H,1-4,13-14H2,(H,29,30,32)/b22-15+
• InChIKey: JBUUVLNAPKNDNU-PXLXIMEGSA-N
• XLogP: 7.44
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	7.44
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': '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 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide?

The IUPAC name of 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide (CID 6387894) is 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide.

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

The canonical SMILES for 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide is O=C(CCCCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)Nc1ncc(Cc2ccc(Cl)cc2)s1.

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

The InChIKey is JBUUVLNAPKNDNU-PXLXIMEGSA-N. The full InChI is InChI=1S/C26H23Cl2N3O2S3/c27-19-9-5-17(6-10-19)14-21-16-29-25(35-21)30-23(32)4-2-1-3-13-31-24(33)22(36-26(31)34)15-18-7-11-20(28)12-8-18/h5-12,15-16H,1-4,13-14H2,(H,29,30,32)/b22-15+.

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

6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide has a molecular weight of 576.60 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 6387894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).