4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

C22H19N3O2S3 — CID 18854117

About 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide

4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 18854117) has the molecular formula C22H19N3O2S3 and a molecular weight of 453.61 g/mol. Its IUPAC name is 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 18854117
• Molecular Formula: C22H19N3O2S3
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.06
• IUPAC Name: 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
• SMILES: Cc1ccc2nc(NC(=O)CCCN3C(=O)/C(=C/c4ccccc4)SC3=S)sc2c1
• InChI: InChI=1S/C22H19N3O2S3/c1-14-9-10-16-17(12-14)29-21(23-16)24-19(26)8-5-11-25-20(27)18(30-22(25)28)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,23,24,26)/b18-13-
• InChIKey: BGINDIQLCJCPIB-AQTBWJFISA-N
• XLogP: 5.22
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	5.22
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide (CID 18854117) is 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide is Cc1ccc2nc(NC(=O)CCCN3C(=O)/C(=C/c4ccccc4)SC3=S)sc2c1.

What is the InChIKey of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is BGINDIQLCJCPIB-AQTBWJFISA-N. The full InChI is InChI=1S/C22H19N3O2S3/c1-14-9-10-16-17(12-14)29-21(23-16)24-19(26)8-5-11-25-20(27)18(30-22(25)28)13-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,23,24,26)/b18-13-.

What are the key properties of 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide?

4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 453.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 18854117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).