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

C23H22ClN3OS2 — CID 4286784

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

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4286784) has the molecular formula C23H22ClN3OS2 and a molecular weight of 456.04 g/mol. Its IUPAC name is 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4286784
• Molecular Formula: C23H22ClN3OS2
• Molecular Weight: 456.04 g/mol
• Exact Mass: 455.09
• IUPAC Name: 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccccc1C
• InChI: InChI=1S/C23H22ClN3OS2/c1-4-26-18-14-16(24)10-11-19(18)29-21(26)13-12-20-22(28)27(5-2)23(30-20)25-17-9-7-6-8-15(17)3/h6-14H,4-5H2,1-3H3/b20-12?,21-13?,25-23-
• InChIKey: UXXLDZRNYWEXEU-GFVLOLAISA-N
• XLogP: 6.59
• 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	456.04
LogP ≤ 5	6.59
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-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 4286784) is 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-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-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccccc1C.

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

The InChIKey is UXXLDZRNYWEXEU-GFVLOLAISA-N. The full InChI is InChI=1S/C23H22ClN3OS2/c1-4-26-18-14-16(24)10-11-19(18)29-21(26)13-12-20-22(28)27(5-2)23(30-20)25-17-9-7-6-8-15(17)3/h6-14H,4-5H2,1-3H3/b20-12?,21-13?,25-23-.

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

5-[2-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-ethyl-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 456.04 g/mol, XLogP of 6.59, 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-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4286784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).