[(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate

C18H15N3O3 — CID 19290154

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O/N=C(\N)c3ccccc3)no2)cc1
InChIInChI=1S/C18H15N3O3/c1-12-7-9-13(10-8-12)16-11-15(20-23-16)18(22)24-21-17(19)14-5-3-2-4-6-14/h2-11H,1H3,(H2,19,21)
InChIKeyJGMLZNSKFYQXKX-UHFFFAOYSA-N
MW321.34 g/mol
LogP3.13
Rot. Bonds4

About [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 19290154) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
PubChem CID19290154
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate
SMILESCc1ccc(-c2cc(C(=O)O/N=C(\N)c3ccccc3)no2)cc1
InChIInChI=1S/C18H15N3O3/c1-12-7-9-13(10-8-12)16-11-15(20-23-16)18(22)24-21-17(19)14-5-3-2-4-6-14/h2-11H,1H3,(H2,19,21)
InChIKeyJGMLZNSKFYQXKX-UHFFFAOYSA-N
XLogP3.13
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate (CID 19290154) is [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate is Cc1ccc(-c2cc(C(=O)O/N=C(\N)c3ccccc3)no2)cc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is JGMLZNSKFYQXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c1-12-7-9-13(10-8-12)16-11-15(20-23-16)18(22)24-21-17(19)14-5-3-2-4-6-14/h2-11H,1H3,(H2,19,21).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 5-(4-methylphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 19290154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).