4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide

C22H19N3O3S — CID 16546204

About 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide (PubChem CID 16546204) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide
• PubChem CID: 16546204
• Molecular Formula: C22H19N3O3S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.11
• IUPAC Name: 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide
• SMILES: Cc1ccc(Cn2ccs/c2=N\C(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
• InChI: InChI=1S/C22H19N3O3S/c1-15-2-4-16(5-3-15)14-24-12-13-29-22(24)23-21(28)17-6-8-18(9-7-17)25-19(26)10-11-20(25)27/h2-9,12-13H,10-11,14H2,1H3/b23-22-
• InChIKey: KPHDMEKBSAMZMH-FCQUAONHSA-N
• XLogP: 3.30
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide?

The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide (CID 16546204) is 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide is Cc1ccc(Cn2ccs/c2=N\C(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1.

What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide?

The InChIKey is KPHDMEKBSAMZMH-FCQUAONHSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-2-4-16(5-3-15)14-24-12-13-29-22(24)23-21(28)17-6-8-18(9-7-17)25-19(26)10-11-20(25)27/h2-9,12-13H,10-11,14H2,1H3/b23-22-.

What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide?

4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 405.48 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 16546204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).