2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one

C26H23N3OS2 — CID 3728966

About 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one

2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 3728966) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 3728966
• Molecular Formula: C26H23N3OS2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.13
• IUPAC Name: 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=C2S/C(=N\Cc3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21
• InChI: InChI=1S/C26H23N3OS2/c1-3-28-21-14-7-8-15-22(21)31-25(28)23-24(30)29(20-13-9-10-18(2)16-20)26(32-23)27-17-19-11-5-4-6-12-19/h4-16H,3,17H2,1-2H3/b25-23?,27-26-
• InChIKey: YEZULVPJIKPUQE-ZUAQKOPXSA-N
• XLogP: 6.43
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one (CID 3728966) is 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one is CCN1C(=C2S/C(=N\Cc3ccccc3)N(c3cccc(C)c3)C2=O)Sc2ccccc21.

What is the InChIKey of 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is YEZULVPJIKPUQE-ZUAQKOPXSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-3-28-21-14-7-8-15-22(21)31-25(28)23-24(30)29(20-13-9-10-18(2)16-20)26(32-23)27-17-19-11-5-4-6-12-19/h4-16H,3,17H2,1-2H3/b25-23?,27-26-.

What are the key properties of 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one?

2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylimino-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-(3-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3728966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).