[(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C18H14ClN3O3 — CID 5446268

IUPAC[(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESC/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1ccncc1
InChIInChI=1S/C18H14ClN3O3/c1-11(13-7-9-20-10-8-13)21-25-18(23)16-12(2)24-22-17(16)14-5-3-4-6-15(14)19/h3-10H,1-2H3/b21-11+
InChIKeyDYXGYUKHSBMBCB-SRZZPIQSSA-N
MW355.78 g/mol
LogP4.28
Rot. Bonds4

About [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 5446268) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID5446268
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name[(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESC/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1ccncc1
InChIInChI=1S/C18H14ClN3O3/c1-11(13-7-9-20-10-8-13)21-25-18(23)16-12(2)24-22-17(16)14-5-3-4-6-15(14)19/h3-10H,1-2H3/b21-11+
InChIKeyDYXGYUKHSBMBCB-SRZZPIQSSA-N
XLogP4.28
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-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)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 5446268) is [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is C/C(=N\OC(=O)c1c(-c2ccccc2Cl)noc1C)c1ccncc1.
What is the InChIKey of [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is DYXGYUKHSBMBCB-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c1-11(13-7-9-20-10-8-13)21-25-18(23)16-12(2)24-22-17(16)14-5-3-4-6-15(14)19/h3-10H,1-2H3/b21-11+.
What are the key properties of [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 355.78 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-pyridin-4-ylethylideneamino] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 5446268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).