5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one

C22H19Cl2N3OS2 — CID 3094766

About 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 3094766) has the molecular formula C22H19Cl2N3OS2 and a molecular weight of 476.45 g/mol. Its IUPAC name is 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 3094766
• Molecular Formula: C22H19Cl2N3OS2
• Molecular Weight: 476.45 g/mol
• Exact Mass: 475.03
• IUPAC Name: 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccccc1Cl
• InChI: InChI=1S/C22H19Cl2N3OS2/c1-3-26-17-13-14(23)9-10-18(17)29-20(26)12-11-19-21(28)27(4-2)22(30-19)25-16-8-6-5-7-15(16)24/h5-13H,3-4H2,1-2H3/b19-11?,20-12?,25-22-
• InChIKey: XDMURMAQKMEKFF-HHQMMKAASA-N
• XLogP: 6.93
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.45
LogP ≤ 5	6.93
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 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one (CID 3094766) is 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccccc1Cl.

What is the InChIKey of 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The InChIKey is XDMURMAQKMEKFF-HHQMMKAASA-N. The full InChI is InChI=1S/C22H19Cl2N3OS2/c1-3-26-17-13-14(23)9-10-18(17)29-20(26)12-11-19-21(28)27(4-2)22(30-19)25-16-8-6-5-7-15(16)24/h5-13H,3-4H2,1-2H3/b19-11?,20-12?,25-22-.

What are the key properties of 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 476.45 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(2-chlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).