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

C18H16N4O3 — CID 19294124

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H16N4O3/c1-11-13(8-5-9-14(11)19)17(20)22-25-18(23)15-10-16(24-21-15)12-6-3-2-4-7-12/h2-10H,19H2,1H3,(H2,20,22)
InChIKeyGCBFNLKTCUFQAS-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.71
Rot. Bonds4

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

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate (PubChem CID 19294124) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate
PubChem CID19294124
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(-c2ccccc2)on1
InChIInChI=1S/C18H16N4O3/c1-11-13(8-5-9-14(11)19)17(20)22-25-18(23)15-10-16(24-21-15)12-6-3-2-4-7-12/h2-10H,19H2,1H3,(H2,20,22)
InChIKeyGCBFNLKTCUFQAS-UHFFFAOYSA-N
XLogP2.71
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate (CID 19294124) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cc(-c2ccccc2)on1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate?
The InChIKey is GCBFNLKTCUFQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-11-13(8-5-9-14(11)19)17(20)22-25-18(23)15-10-16(24-21-15)12-6-3-2-4-7-12/h2-10H,19H2,1H3,(H2,20,22).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-phenyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 19294124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).