[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

C16H19ClN2O3 — CID 167387504

IUPAC[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)C1=NOC(C)(C(=O)O/N=C/c2ccccc2Cl)C1
InChIInChI=1S/C16H19ClN2O3/c1-15(2,3)13-9-16(4,22-19-13)14(20)21-18-10-11-7-5-6-8-12(11)17/h5-8,10H,9H2,1-4H3/b18-10+
InChIKeyWWMWLZAOVXKORZ-VCHYOVAHSA-N
MW322.79 g/mol
LogP3.80
Rot. Bonds3

About [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate

[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 167387504) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID167387504
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)C1=NOC(C)(C(=O)O/N=C/c2ccccc2Cl)C1
InChIInChI=1S/C16H19ClN2O3/c1-15(2,3)13-9-16(4,22-19-13)14(20)21-18-10-11-7-5-6-8-12(11)17/h5-8,10H,9H2,1-4H3/b18-10+
InChIKeyWWMWLZAOVXKORZ-VCHYOVAHSA-N
XLogP3.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 167387504) is [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is CC(C)(C)C1=NOC(C)(C(=O)O/N=C/c2ccccc2Cl)C1.
What is the InChIKey of [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is WWMWLZAOVXKORZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-15(2,3)13-9-16(4,22-19-13)14(20)21-18-10-11-7-5-6-8-12(11)17/h5-8,10H,9H2,1-4H3/b18-10+.
What are the key properties of [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
[(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-chlorophenyl)methylideneamino] 3-tert-butyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 167387504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).