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

C21H19Cl2N3OS2 — CID 3771847

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 3771847) has the molecular formula C21H19Cl2N3OS2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 3771847
• Molecular Formula: C21H19Cl2N3OS2
• Molecular Weight: 464.44 g/mol
• Exact Mass: 463.03
• IUPAC Name: 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C21H19Cl2N3OS2/c1-4-25-16-10-13(22)7-9-17(16)28-20(25)18-19(27)26(5-2)21(29-18)24-14-8-6-12(3)15(23)11-14/h6-11H,4-5H2,1-3H3/b20-18?,24-21-
• InChIKey: ODKILQJBRIJDRA-VKNMOEGYSA-N
• XLogP: 6.69
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	6.69
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-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one (CID 3771847) is 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)c(Cl)c1.

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

The InChIKey is ODKILQJBRIJDRA-VKNMOEGYSA-N. The full InChI is InChI=1S/C21H19Cl2N3OS2/c1-4-25-16-10-13(22)7-9-17(16)28-20(25)18-19(27)26(5-2)21(29-18)24-14-8-6-12(3)15(23)11-14/h6-11H,4-5H2,1-3H3/b20-18?,24-21-.

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

5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 464.44 g/mol, XLogP of 6.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(3-chloro-4-methylphenyl)imino-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3771847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).