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

C24H23N3O3S3 — CID 39932472

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

N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 39932472) has the molecular formula C24H23N3O3S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 39932472
• Molecular Formula: C24H23N3O3S3
• Molecular Weight: 497.67 g/mol
• Exact Mass: 497.09
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1
• InChI: InChI=1S/C24H23N3O3S3/c1-30-17-12-10-16(11-13-17)15-20-22(29)27(24(31)33-20)14-6-2-3-9-21(28)26-23-25-18-7-4-5-8-19(18)32-23/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,26,28)/b20-15+
• InChIKey: KBYPKSBGRPLKIC-HMMYKYKNSA-N
• XLogP: 5.71
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.67
LogP ≤ 5	5.71
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 N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 39932472) is N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccc(/C=C2/SC(=S)N(CCCCCC(=O)Nc3nc4ccccc4s3)C2=O)cc1.

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

The InChIKey is KBYPKSBGRPLKIC-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H23N3O3S3/c1-30-17-12-10-16(11-13-17)15-20-22(29)27(24(31)33-20)14-6-2-3-9-21(28)26-23-25-18-7-4-5-8-19(18)32-23/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,26,28)/b20-15+.

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

N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 497.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-6-[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 39932472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).