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

C24H27N3O2S2 — CID 3834745

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

3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (PubChem CID 3834745) has the molecular formula C24H27N3O2S2 and a molecular weight of 453.63 g/mol. Its IUPAC name is 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
• PubChem CID: 3834745
• Molecular Formula: C24H27N3O2S2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.15
• IUPAC Name: 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\CCc1ccccc1
• InChI: InChI=1S/C24H27N3O2S2/c1-4-5-15-27-22(28)21(31-24(27)25-14-13-17-9-7-6-8-10-17)23-26(2)19-16-18(29-3)11-12-20(19)30-23/h6-12,16H,4-5,13-15H2,1-3H3/b23-21?,25-24-
• InChIKey: FDNFEEUTELFBJU-OJQMOGMSSA-N
• XLogP: 5.38
• TPSA: 45.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one (CID 3834745) is 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccc(OC)cc3N2C)S/C1=N\CCc1ccccc1.

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

The InChIKey is FDNFEEUTELFBJU-OJQMOGMSSA-N. The full InChI is InChI=1S/C24H27N3O2S2/c1-4-5-15-27-22(28)21(31-24(27)25-14-13-17-9-7-6-8-10-17)23-26(2)19-16-18(29-3)11-12-20(19)30-23/h6-12,16H,4-5,13-15H2,1-3H3/b23-21?,25-24-.

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

3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one has a molecular weight of 453.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylethylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3834745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).