4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline

C12H13FN2OS — CID 54882189

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline
SMILESCc1nc(CSc2ccc(N)cc2F)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)6-17-11-4-3-9(14)5-10(11)13/h3-5H,6,14H2,1-2H3
InChIKeyMAEOLSQOWGHWRL-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.31
Rot. Bonds3

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 54882189) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID54882189
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline
SMILESCc1nc(CSc2ccc(N)cc2F)oc1C
InChIInChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)6-17-11-4-3-9(14)5-10(11)13/h3-5H,6,14H2,1-2H3
InChIKeyMAEOLSQOWGHWRL-UHFFFAOYSA-N
XLogP3.31
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline 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-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline (CID 54882189) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline is Cc1nc(CSc2ccc(N)cc2F)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is MAEOLSQOWGHWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-8(2)16-12(15-7)6-17-11-4-3-9(14)5-10(11)13/h3-5H,6,14H2,1-2H3.
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 54882189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).