N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

C17H14N4O2S — CID 661408

IUPACN-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2nsnc12)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C17H14N4O2S/c22-15-9-11(10-21(15)12-5-2-1-3-6-12)17(23)18-13-7-4-8-14-16(13)20-24-19-14/h1-8,11H,9-10H2,(H,18,23)
InChIKeyMMPUJDYHSLZJHO-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.68
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 661408) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID661408
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2nsnc12)C1CC(=O)N(c2ccccc2)C1
InChIInChI=1S/C17H14N4O2S/c22-15-9-11(10-21(15)12-5-2-1-3-6-12)17(23)18-13-7-4-8-14-16(13)20-24-19-14/h1-8,11H,9-10H2,(H,18,23)
InChIKeyMMPUJDYHSLZJHO-UHFFFAOYSA-N
XLogP2.68
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 661408) is N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(Nc1cccc2nsnc12)C1CC(=O)N(c2ccccc2)C1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is MMPUJDYHSLZJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c22-15-9-11(10-21(15)12-5-2-1-3-6-12)17(23)18-13-7-4-8-14-16(13)20-24-19-14/h1-8,11H,9-10H2,(H,18,23).
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 338.39 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 661408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).