2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide

C23H17N5O4S — CID 50777882

About 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide

2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (PubChem CID 50777882) has the molecular formula C23H17N5O4S and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
• PubChem CID: 50777882
• Molecular Formula: C23H17N5O4S
• Molecular Weight: 459.49 g/mol
• Exact Mass: 459.10
• IUPAC Name: 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide
• SMILES: Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)CN3C(=O)c4ccccc4C3=O)nc2s1
• InChI: InChI=1S/C23H17N5O4S/c1-13-6-2-3-7-15(13)20-26-28-19(30)10-14(25-23(28)33-20)11-24-18(29)12-27-21(31)16-8-4-5-9-17(16)22(27)32/h2-10H,11-12H2,1H3,(H,24,29)
• InChIKey: PDUAUCXSPRNTRX-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 113.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.49
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?

The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide (CID 50777882) is 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide.

What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?

The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)CN3C(=O)c4ccccc4C3=O)nc2s1.

What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?

The InChIKey is PDUAUCXSPRNTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4S/c1-13-6-2-3-7-15(13)20-26-28-19(30)10-14(25-23(28)33-20)11-24-18(29)12-27-21(31)16-8-4-5-9-17(16)22(27)32/h2-10H,11-12H2,1H3,(H,24,29).

What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide?

2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide has a molecular weight of 459.49 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl]methyl]acetamide is sourced from PubChem (CID 50777882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).