N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide

C21H17N5O7S — CID 108744292

About N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 108744292) has the molecular formula C21H17N5O7S and a molecular weight of 483.46 g/mol. Its IUPAC name is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
• PubChem CID: 108744292
• Molecular Formula: C21H17N5O7S
• Molecular Weight: 483.46 g/mol
• Exact Mass: 483.08
• IUPAC Name: N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
• SMILES: COc1cc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C21H17N5O7S/c1-32-15-9-13(14(26(30)31)10-16(15)33-2)18(27)22-21-24-23-17(34-21)7-8-25-19(28)11-5-3-4-6-12(11)20(25)29/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,27)
• InChIKey: HUEDWUANVHQLCJ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 153.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.46
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide?

The IUPAC name of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide (CID 108744292) is N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide.

What is the SMILES notation for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide?

The canonical SMILES for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2nnc(CCN3C(=O)c4ccccc4C3=O)s2)c([N+](=O)[O-])cc1OC.

What is the InChIKey of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide?

The InChIKey is HUEDWUANVHQLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O7S/c1-32-15-9-13(14(26(30)31)10-16(15)33-2)18(27)22-21-24-23-17(34-21)7-8-25-19(28)11-5-3-4-6-12(11)20(25)29/h3-6,9-10H,7-8H2,1-2H3,(H,22,24,27).

What are the key properties of N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide?

N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 483.46 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 108744292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).