2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one

C21H20N2OS — CID 136577102

About 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one

2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one (PubChem CID 136577102) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
• PubChem CID: 136577102
• Molecular Formula: C21H20N2OS
• Molecular Weight: 348.47 g/mol
• Exact Mass: 348.13
• IUPAC Name: 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
• SMILES: CC(=Cc1ccccc1)C=C1S/C(=N\c2c(C)cccc2C)NC1=O
• InChI: InChI=1S/C21H20N2OS/c1-14(12-17-10-5-4-6-11-17)13-18-20(24)23-21(25-18)22-19-15(2)8-7-9-16(19)3/h4-13H,1-3H3,(H,22,23,24)
• InChIKey: YCOIRFLWZUWTIH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	348.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one (CID 136577102) is 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one is CC(=Cc1ccccc1)C=C1S/C(=N\c2c(C)cccc2C)NC1=O.

What is the InChIKey of 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

The InChIKey is YCOIRFLWZUWTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-14(12-17-10-5-4-6-11-17)13-18-20(24)23-21(25-18)22-19-15(2)8-7-9-16(19)3/h4-13H,1-3H3,(H,22,23,24).

What are the key properties of 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one?

2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one has a molecular weight of 348.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 136577102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).