2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C19H16ClN3OS2 — CID 5100154

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

2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 5100154) has the molecular formula C19H16ClN3OS2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 5100154
• Molecular Formula: C19H16ClN3OS2
• Molecular Weight: 401.94 g/mol
• Exact Mass: 401.04
• IUPAC Name: 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1cccc(Cl)c1
• InChI: InChI=1S/C19H16ClN3OS2/c1-3-23-17(24)16(18-22(2)14-9-4-5-10-15(14)25-18)26-19(23)21-13-8-6-7-12(20)11-13/h4-11H,3H2,1-2H3/b18-16?,21-19-
• InChIKey: DSNDJPSLXQUPOJ-ZJUUXLFTSA-N
• XLogP: 5.33
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.94
LogP ≤ 5	5.33
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 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 5100154) is 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1cccc(Cl)c1.

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

The InChIKey is DSNDJPSLXQUPOJ-ZJUUXLFTSA-N. The full InChI is InChI=1S/C19H16ClN3OS2/c1-3-23-17(24)16(18-22(2)14-9-4-5-10-15(14)25-18)26-19(23)21-13-8-6-7-12(20)11-13/h4-11H,3H2,1-2H3/b18-16?,21-19-.

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

2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 401.94 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 5100154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).