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

C21H16Cl3N3OS2 — CID 3098355

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

5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 3098355) has the molecular formula C21H16Cl3N3OS2 and a molecular weight of 496.87 g/mol. Its IUPAC name is 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 3098355
• Molecular Formula: C21H16Cl3N3OS2
• Molecular Weight: 496.87 g/mol
• Exact Mass: 494.98
• IUPAC Name: 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H16Cl3N3OS2/c1-3-27-20(28)18(30-21(27)25-13-5-6-14(23)15(24)11-13)8-9-19-26(2)16-10-12(22)4-7-17(16)29-19/h4-11H,3H2,1-2H3/b18-8?,19-9?,25-21-
• InChIKey: IQPLCLGQGZXCCY-TUNDMDERSA-N
• XLogP: 7.20
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.87
LogP ≤ 5	7.20
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-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one (CID 3098355) is 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)C(=CC=C2Sc3ccc(Cl)cc3N2C)S/C1=N\c1ccc(Cl)c(Cl)c1.

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

The InChIKey is IQPLCLGQGZXCCY-TUNDMDERSA-N. The full InChI is InChI=1S/C21H16Cl3N3OS2/c1-3-27-20(28)18(30-21(27)25-13-5-6-14(23)15(24)11-13)8-9-19-26(2)16-10-12(22)4-7-17(16)29-19/h4-11H,3H2,1-2H3/b18-8?,19-9?,25-21-.

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

5-[2-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 496.87 g/mol, XLogP of 7.20, 3 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-methyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-(3,4-dichlorophenyl)imino-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3098355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).