N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C18H14ClN3O2 — CID 2746468

IUPACN-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)/N=C(\N)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2/c1-11-15(16(22-24-11)12-5-3-2-4-6-12)18(23)21-17(20)13-7-9-14(19)10-8-13/h2-10H,1H3,(H2,20,21,23)
InChIKeyGLKDLJVTODGWIE-UHFFFAOYSA-N
MW339.78 g/mol
LogP3.85
Rot. Bonds3

About N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 2746468) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID2746468
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC NameN-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)/N=C(\N)c1ccc(Cl)cc1
InChIInChI=1S/C18H14ClN3O2/c1-11-15(16(22-24-11)12-5-3-2-4-6-12)18(23)21-17(20)13-7-9-14(19)10-8-13/h2-10H,1H3,(H2,20,21,23)
InChIKeyGLKDLJVTODGWIE-UHFFFAOYSA-N
XLogP3.85
TPSA81.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-3-phenylisoxazole-4-carbonyl chloride
CID 85624
4-Isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-
CID 96590
N-[5-Methyl-3-O-tolyl-isoxazole-4-carboxylic acid amide] boronic acid
CID 2815
[3-(2-Chloro-phenyl)-5-methyl-isoxazol-4-yl]-piperidin-1-yl-methanone
CID 700029
Methanone, (3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl)phenyl-
CID 2805168
3-(2-Chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 653647
3-(2-chlorophenyl)-5-methyl-N-[4-(propan-2-yl)phenyl]-1,2-oxazole-4-carboxamide
CID 1241573
N-benzyl-3-(2,6-dichlorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 1368511
1-[3-(2,4-Dichlorophenyl)-5-methylisoxazol-4-yl]ethan-1-one
CID 2745589
N4-imino[4-(trifluoromethyl)phenyl]methyl-5-methyl-3-phenyl-4-isoxazolecarboxamide
CID 2746469
[3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl](4-fluorophenyl)methanone
CID 2805187
N-(2-carbamoylphenyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 987751

Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 2746468) is N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)c1ccc(Cl)cc1.
What is the InChIKey of N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is GLKDLJVTODGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-11-15(16(22-24-11)12-5-3-2-4-6-12)18(23)21-17(20)13-7-9-14(19)10-8-13/h2-10H,1H3,(H2,20,21,23).
What are the key properties of N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 339.78 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-chlorophenyl)methylidene]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 2746468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).