butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate

C15H16FNO3S — CID 52549589

IUPACbutyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C15H16FNO3S/c1-2-3-8-19-14(18)10-21-15-17-9-13(20-15)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8,10H2,1H3
InChIKeySUBARHWVIGJWCY-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.92
Rot. Bonds7

About butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate

butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate (PubChem CID 52549589) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
PubChem CID52549589
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Namebutyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate
SMILESCCCCOC(=O)CSc1ncc(-c2ccc(F)cc2)o1
InChIInChI=1S/C15H16FNO3S/c1-2-3-8-19-14(18)10-21-15-17-9-13(20-15)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8,10H2,1H3
InChIKeySUBARHWVIGJWCY-UHFFFAOYSA-N
XLogP3.92
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate 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 butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
The IUPAC name of butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate (CID 52549589) is butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
The canonical SMILES for butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate is CCCCOC(=O)CSc1ncc(-c2ccc(F)cc2)o1.
What is the InChIKey of butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
The InChIKey is SUBARHWVIGJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-2-3-8-19-14(18)10-21-15-17-9-13(20-15)11-4-6-12(16)7-5-11/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate?
butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate has a molecular weight of 309.36 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 52549589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).