3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one

C26H24ClN3OS2 — CID 3826776

About 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one

3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 3826776) has the molecular formula C26H24ClN3OS2 and a molecular weight of 494.09 g/mol. Its IUPAC name is 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 3826776
• Molecular Formula: C26H24ClN3OS2
• Molecular Weight: 494.09 g/mol
• Exact Mass: 493.10
• IUPAC Name: 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc2ccccc2c1
• InChI: InChI=1S/C26H24ClN3OS2/c1-3-5-14-30-24(31)23(25-29(4-2)21-16-19(27)11-13-22(21)32-25)33-26(30)28-20-12-10-17-8-6-7-9-18(17)15-20/h6-13,15-16H,3-5,14H2,1-2H3/b25-23?,28-26-
• InChIKey: NPYVRQOMMDNUSN-GMZUEUANSA-N
• XLogP: 7.66
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.09
LogP ≤ 5	7.66
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-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one (CID 3826776) is 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc2ccccc2c1.

What is the InChIKey of 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is NPYVRQOMMDNUSN-GMZUEUANSA-N. The full InChI is InChI=1S/C26H24ClN3OS2/c1-3-5-14-30-24(31)23(25-29(4-2)21-16-19(27)11-13-22(21)32-25)33-26(30)28-20-12-10-17-8-6-7-9-18(17)15-20/h6-13,15-16H,3-5,14H2,1-2H3/b25-23?,28-26-.

What are the key properties of 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one?

3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 494.09 g/mol, XLogP of 7.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3826776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).