4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline

C12H14N2O2S — CID 79527371

IUPAC4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCc2ccno2)c1
InChIInChI=1S/C12H14N2O2S/c1-2-15-9-3-4-11(13)12(7-9)17-8-10-5-6-14-16-10/h3-7H,2,8,13H2,1H3
InChIKeyBYPNAKAGQDBJIL-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.95
Rot. Bonds5

About 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline

4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline (PubChem CID 79527371) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline
PubChem CID79527371
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline
SMILESCCOc1ccc(N)c(SCc2ccno2)c1
InChIInChI=1S/C12H14N2O2S/c1-2-15-9-3-4-11(13)12(7-9)17-8-10-5-6-14-16-10/h3-7H,2,8,13H2,1H3
InChIKeyBYPNAKAGQDBJIL-UHFFFAOYSA-N
XLogP2.95
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline 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 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline (CID 79527371) is 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline is CCOc1ccc(N)c(SCc2ccno2)c1.
What is the InChIKey of 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
The InChIKey is BYPNAKAGQDBJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-2-15-9-3-4-11(13)12(7-9)17-8-10-5-6-14-16-10/h3-7H,2,8,13H2,1H3.
What are the key properties of 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline?
4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline has a molecular weight of 250.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-(1,2-oxazol-5-ylmethylsulfanyl)aniline is sourced from PubChem (CID 79527371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).