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

C21H25N3O4S3 — CID 34063889

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 34063889) has the molecular formula C21H25N3O4S3 and a molecular weight of 479.65 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 34063889
• Molecular Formula: C21H25N3O4S3
• Molecular Weight: 479.65 g/mol
• Exact Mass: 479.10
• IUPAC Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)NC3=NCCS3)C2=O)cc1OC
• InChI: InChI=1S/C21H25N3O4S3/c1-27-15-8-7-14(12-16(15)28-2)13-17-19(26)24(21(29)31-17)10-5-3-4-6-18(25)23-20-22-9-11-30-20/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,22,23,25)/b17-13+
• InChIKey: NXUREKIKYQSGJW-GHRIWEEISA-N
• XLogP: 3.68
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.65
LogP ≤ 5	3.68
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 N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 34063889) is N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)NC3=NCCS3)C2=O)cc1OC.

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

The InChIKey is NXUREKIKYQSGJW-GHRIWEEISA-N. The full InChI is InChI=1S/C21H25N3O4S3/c1-27-15-8-7-14(12-16(15)28-2)13-17-19(26)24(21(29)31-17)10-5-3-4-6-18(25)23-20-22-9-11-30-20/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,22,23,25)/b17-13+.

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

N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 479.65 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-6-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 34063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).