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

C26H23N3OS2 — CID 3761921

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

2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one (PubChem CID 3761921) has the molecular formula C26H23N3OS2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 3761921
• Molecular Formula: C26H23N3OS2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.13
• IUPAC Name: 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(C)c2)cc1
• InChI: InChI=1S/C26H23N3OS2/c1-16-9-13-20(14-10-16)29-24(30)23(25-28(4)21-7-5-6-8-22(21)31-25)32-26(29)27-19-12-11-17(2)18(3)15-19/h5-15H,1-4H3/b25-23?,27-26-
• InChIKey: ZNKJCIHNNIFNJB-ZUAQKOPXSA-N
• XLogP: 6.79
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	6.79
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-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one (CID 3761921) is 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)C(=C3Sc4ccccc4N3C)S/C2=N\c2ccc(C)c(C)c2)cc1.

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

The InChIKey is ZNKJCIHNNIFNJB-ZUAQKOPXSA-N. The full InChI is InChI=1S/C26H23N3OS2/c1-16-9-13-20(14-10-16)29-24(30)23(25-28(4)21-7-5-6-8-22(21)31-25)32-26(29)27-19-12-11-17(2)18(3)15-19/h5-15H,1-4H3/b25-23?,27-26-.

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

2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 457.62 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethylphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3761921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).