4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C21H18ClN5O4S — CID 17203082

About 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 17203082) has the molecular formula C21H18ClN5O4S and a molecular weight of 471.93 g/mol. Its IUPAC name is 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• PubChem CID: 17203082
• Molecular Formula: C21H18ClN5O4S
• Molecular Weight: 471.93 g/mol
• Exact Mass: 471.08
• IUPAC Name: 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
• SMILES: CCc1ccccc1N1CC(c2nnc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])s2)CC1=O
• InChI: InChI=1S/C21H18ClN5O4S/c1-2-12-5-3-4-6-16(12)26-11-13(9-18(26)28)20-24-25-21(32-20)23-19(29)15-8-7-14(22)10-17(15)27(30)31/h3-8,10,13H,2,9,11H2,1H3,(H,23,25,29)
• InChIKey: XGXRZIFJZXWWGX-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 118.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.93
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?

The IUPAC name of 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 17203082) is 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

What is the SMILES notation for 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?

The canonical SMILES for 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is CCc1ccccc1N1CC(c2nnc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])s2)CC1=O.

What is the InChIKey of 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?

The InChIKey is XGXRZIFJZXWWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4S/c1-2-12-5-3-4-6-16(12)26-11-13(9-18(26)28)20-24-25-21(32-20)23-19(29)15-8-7-14(22)10-17(15)27(30)31/h3-8,10,13H,2,9,11H2,1H3,(H,23,25,29).

What are the key properties of 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?

4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 471.93 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[5-[1-(2-ethylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 17203082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).