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

C27H27N3O4S3 — CID 6203653

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

6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide (PubChem CID 6203653) has the molecular formula C27H27N3O4S3 and a molecular weight of 553.73 g/mol. Its IUPAC name is 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide
• PubChem CID: 6203653
• Molecular Formula: C27H27N3O4S3
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.12
• IUPAC Name: 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)cc1OC
• InChI: InChI=1S/C27H27N3O4S3/c1-33-21-13-12-18(15-22(21)34-2)16-23-25(32)30(27(35)37-23)14-8-4-7-11-24(31)29-26-28-20(17-36-26)19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15-17H,4,7-8,11,14H2,1-2H3,(H,28,29,31)/b23-16-
• InChIKey: WORPEMUCVJKGMO-KQWNVCNZSA-N
• XLogP: 6.23
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide (CID 6203653) is 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide.

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

The canonical SMILES for 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide is COc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3nc(-c4ccccc4)cs3)C2=O)cc1OC.

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

The InChIKey is WORPEMUCVJKGMO-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H27N3O4S3/c1-33-21-13-12-18(15-22(21)34-2)16-23-25(32)30(27(35)37-23)14-8-4-7-11-24(31)29-26-28-20(17-36-26)19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15-17H,4,7-8,11,14H2,1-2H3,(H,28,29,31)/b23-16-.

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

6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide has a molecular weight of 553.73 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 6203653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).