2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C22H23N3OS2 — CID 3850313

About 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3850313) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 3850313
• Molecular Formula: C22H23N3OS2
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.13
• IUPAC Name: 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\Cc1ccccc1
• InChI: InChI=1S/C22H23N3OS2/c1-3-4-14-25-20(26)19(21-24(2)17-12-8-9-13-18(17)27-21)28-22(25)23-15-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/b21-19?,23-22-
• InChIKey: QGXOAGMWQOLCDK-PLFWMWSJSA-N
• XLogP: 5.33
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	5.33
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-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3850313) is 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\Cc1ccccc1.

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

The InChIKey is QGXOAGMWQOLCDK-PLFWMWSJSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-3-4-14-25-20(26)19(21-24(2)17-12-8-9-13-18(17)27-21)28-22(25)23-15-16-10-6-5-7-11-16/h5-13H,3-4,14-15H2,1-2H3/b21-19?,23-22-.

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

2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 409.58 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylimino-3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3850313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).