S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate

C16H17N5O5S — CID 57224529

IUPACS-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate
SMILESCC(=O)[C@H]1C[C@@H](c2nc(N)no2)N(C(=O)SCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H17N5O5S/c1-9(22)11-6-13(14-18-15(17)19-26-14)20(7-11)16(23)27-8-10-2-4-12(5-3-10)21(24)25/h2-5,11,13H,6-8H2,1H3,(H2,17,19)/t11-,13-/m0/s1
InChIKeyHXCNSOLBVFEQSI-AAEUAGOBSA-N
MW391.41 g/mol
LogP2.57
Rot. Bonds5

About S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate

S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate (PubChem CID 57224529) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameS-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate
PubChem CID57224529
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC NameS-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate
SMILESCC(=O)[C@H]1C[C@@H](c2nc(N)no2)N(C(=O)SCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H17N5O5S/c1-9(22)11-6-13(14-18-15(17)19-26-14)20(7-11)16(23)27-8-10-2-4-12(5-3-10)21(24)25/h2-5,11,13H,6-8H2,1H3,(H2,17,19)/t11-,13-/m0/s1
InChIKeyHXCNSOLBVFEQSI-AAEUAGOBSA-N
XLogP2.57
TPSA145.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate?
The IUPAC name of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate (CID 57224529) is S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate.
What is the SMILES notation for S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate?
The canonical SMILES for S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate is CC(=O)[C@H]1C[C@@H](c2nc(N)no2)N(C(=O)SCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate?
The InChIKey is HXCNSOLBVFEQSI-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-9(22)11-6-13(14-18-15(17)19-26-14)20(7-11)16(23)27-8-10-2-4-12(5-3-10)21(24)25/h2-5,11,13H,6-8H2,1H3,(H2,17,19)/t11-,13-/m0/s1.
What are the key properties of S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate?
S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate has a molecular weight of 391.41 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-nitrophenyl)methyl] (2S,4S)-4-acetyl-2-(3-amino-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbothioate is sourced from PubChem (CID 57224529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).