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

C18H15FN4O3 — CID 19294161

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C18H15FN4O3/c1-10-13(3-2-4-14(10)20)17(21)23-26-18(24)15-9-16(25-22-15)11-5-7-12(19)8-6-11/h2-9H,20H2,1H3,(H2,21,23)
InChIKeyIPMYOZTYCFVKIE-UHFFFAOYSA-N
MW354.34 g/mol
LogP2.85
Rot. Bonds4

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

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate (PubChem CID 19294161) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate
PubChem CID19294161
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)c1cc(-c2ccc(F)cc2)on1
InChIInChI=1S/C18H15FN4O3/c1-10-13(3-2-4-14(10)20)17(21)23-26-18(24)15-9-16(25-22-15)11-5-7-12(19)8-6-11/h2-9H,20H2,1H3,(H2,21,23)
InChIKeyIPMYOZTYCFVKIE-UHFFFAOYSA-N
XLogP2.85
TPSA116.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 52.85
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-(4-fluorophenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate (CID 19294161) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate is Cc1c(N)cccc1/C(N)=N/OC(=O)c1cc(-c2ccc(F)cc2)on1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is IPMYOZTYCFVKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-10-13(3-2-4-14(10)20)17(21)23-26-18(24)15-9-16(25-22-15)11-5-7-12(19)8-6-11/h2-9H,20H2,1H3,(H2,21,23).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 5-(4-fluorophenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 354.34 g/mol, XLogP of 2.85, 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-(4-fluorophenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 19294161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).