1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

C20H19N3OS3 — CID 18278046

About 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone

1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (PubChem CID 18278046) has the molecular formula C20H19N3OS3 and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
• PubChem CID: 18278046
• Molecular Formula: C20H19N3OS3
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.07
• IUPAC Name: 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone
• SMILES: Cc1cccc(/N=C2\SC(C)CN2C(=O)Cc2csc(-c3cccs3)n2)c1
• InChI: InChI=1S/C20H19N3OS3/c1-13-5-3-6-15(9-13)22-20-23(11-14(2)27-20)18(24)10-16-12-26-19(21-16)17-7-4-8-25-17/h3-9,12,14H,10-11H2,1-2H3/b22-20-
• InChIKey: ZPMADTVMCCIYQI-XDOYNYLZSA-N
• XLogP: 5.37
• TPSA: 45.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

The IUPAC name of 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone (CID 18278046) is 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone.

What is the SMILES notation for 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

The canonical SMILES for 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is Cc1cccc(/N=C2\SC(C)CN2C(=O)Cc2csc(-c3cccs3)n2)c1.

What is the InChIKey of 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

The InChIKey is ZPMADTVMCCIYQI-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H19N3OS3/c1-13-5-3-6-15(9-13)22-20-23(11-14(2)27-20)18(24)10-16-12-26-19(21-16)17-7-4-8-25-17/h3-9,12,14H,10-11H2,1-2H3/b22-20-.

What are the key properties of 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone?

1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone has a molecular weight of 413.59 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-methyl-2-(3-methylphenyl)imino-1,3-thiazolidin-3-yl]-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 18278046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).