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

C26H22ClN3OS2 — CID 4686789

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

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 4686789) has the molecular formula C26H22ClN3OS2 and a molecular weight of 492.07 g/mol. Its IUPAC name is 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 4686789
• Molecular Formula: C26H22ClN3OS2
• Molecular Weight: 492.07 g/mol
• Exact Mass: 491.09
• IUPAC Name: 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc2ccccc2c1
• InChI: InChI=1S/C26H22ClN3OS2/c1-3-29-21-16-19(27)10-12-22(21)32-24(29)14-13-23-25(31)30(4-2)26(33-23)28-20-11-9-17-7-5-6-8-18(17)15-20/h5-16H,3-4H2,1-2H3/b23-13?,24-14?,28-26-
• InChIKey: JIBFJVAPJAXLLB-MFFCBIJZSA-N
• XLogP: 7.43
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.07
LogP ≤ 5	7.43
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]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one (CID 4686789) is 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc2ccccc2c1.

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

The InChIKey is JIBFJVAPJAXLLB-MFFCBIJZSA-N. The full InChI is InChI=1S/C26H22ClN3OS2/c1-3-29-21-16-19(27)10-12-22(21)32-24(29)14-13-23-25(31)30(4-2)26(33-23)28-20-11-9-17-7-5-6-8-18(17)15-20/h5-16H,3-4H2,1-2H3/b23-13?,24-14?,28-26-.

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

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 492.07 g/mol, XLogP of 7.43, 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]-3-ethyl-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4686789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).