3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C26H23N3OS2 — CID 3390564

About 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3390564) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3390564
• Molecular Formula: C26H23N3OS2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.13
• IUPAC Name: 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C)c(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2Cc2ccccc2)c1
• InChI: InChI=1S/C26H23N3OS2/c1-17-13-14-18(2)20(15-17)27-26-29(16-19-9-5-4-6-10-19)24(30)23(32-26)25-28(3)21-11-7-8-12-22(21)31-25/h4-15H,16H2,1-3H3/b25-23?,27-26-
• InChIKey: JTRUZXHZPFBISZ-ZUAQKOPXSA-N
• XLogP: 6.48
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.48
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 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3390564) is 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is Cc1ccc(C)c(/N=C2\SC(=C3Sc4ccccc4N3C)C(=O)N2Cc2ccccc2)c1.

What is the InChIKey of 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

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

What are the key properties of 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-2-(2,5-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3390564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).