4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide

C13H12N4O3 — CID 46838585

IUPAC4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide
SMILESC/C=N/NC(=O)c1noc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C13H12N4O3/c1-2-15-16-13(19)10-9(14)12(20-17-10)11(18)8-6-4-3-5-7-8/h2-7H,14H2,1H3,(H,16,19)/b15-2+
InChIKeyLLPNMAAZKAESNV-RSSMCMFDSA-N
MW272.26 g/mol
LogP1.22
Rot. Bonds4

About 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide

4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide (PubChem CID 46838585) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide
PubChem CID46838585
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide
SMILESC/C=N/NC(=O)c1noc(C(=O)c2ccccc2)c1N
InChIInChI=1S/C13H12N4O3/c1-2-15-16-13(19)10-9(14)12(20-17-10)11(18)8-6-4-3-5-7-8/h2-7H,14H2,1H3,(H,16,19)/b15-2+
InChIKeyLLPNMAAZKAESNV-RSSMCMFDSA-N
XLogP1.22
TPSA110.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide (CID 46838585) is 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide is C/C=N/NC(=O)c1noc(C(=O)c2ccccc2)c1N.
What is the InChIKey of 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide?
The InChIKey is LLPNMAAZKAESNV-RSSMCMFDSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-2-15-16-13(19)10-9(14)12(20-17-10)11(18)8-6-4-3-5-7-8/h2-7H,14H2,1H3,(H,16,19)/b15-2+.
What are the key properties of 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide?
4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide has a molecular weight of 272.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-benzoyl-N-[(E)-ethylideneamino]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46838585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).