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

C20H19N3OS2 — CID 3846253

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

3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 3846253) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 3846253
• Molecular Formula: C20H19N3OS2
• Molecular Weight: 381.53 g/mol
• Exact Mass: 381.10
• IUPAC Name: 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccccc1C
• InChI: InChI=1S/C20H19N3OS2/c1-4-23-18(24)17(19-22(3)15-11-7-8-12-16(15)25-19)26-20(23)21-14-10-6-5-9-13(14)2/h5-12H,4H2,1-3H3/b19-17?,21-20-
• InChIKey: HKYYKNQHIPRZNK-SAIDMTFYSA-N
• XLogP: 4.99
• TPSA: 35.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.53
LogP ≤ 5	4.99
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 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one (CID 3846253) is 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccccc1C.

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

The InChIKey is HKYYKNQHIPRZNK-SAIDMTFYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-4-23-18(24)17(19-22(3)15-11-7-8-12-16(15)25-19)26-20(23)21-14-10-6-5-9-13(14)2/h5-12H,4H2,1-3H3/b19-17?,21-20-.

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

3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 381.53 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3846253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).