[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C15H14BrNO2S — CID 18950337

IUPAC[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSCc1ccc(C(=O)c2cnoc2C2CC2)c(Br)c1
InChIInChI=1S/C15H14BrNO2S/c1-20-8-9-2-5-11(13(16)6-9)14(18)12-7-17-19-15(12)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3
InChIKeyCPRKUXLSJMVCPD-UHFFFAOYSA-N
MW352.25 g/mol
LogP4.41
Rot. Bonds5

About [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 18950337) has the molecular formula C15H14BrNO2S and a molecular weight of 352.25 g/mol. Its IUPAC name is [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID18950337
Molecular FormulaC15H14BrNO2S
Molecular Weight352.25 g/mol
Exact Mass350.99
IUPAC Name[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCSCc1ccc(C(=O)c2cnoc2C2CC2)c(Br)c1
InChIInChI=1S/C15H14BrNO2S/c1-20-8-9-2-5-11(13(16)6-9)14(18)12-7-17-19-15(12)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3
InChIKeyCPRKUXLSJMVCPD-UHFFFAOYSA-N
XLogP4.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone 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 [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 18950337) is [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CSCc1ccc(C(=O)c2cnoc2C2CC2)c(Br)c1.
What is the InChIKey of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is CPRKUXLSJMVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2S/c1-20-8-9-2-5-11(13(16)6-9)14(18)12-7-17-19-15(12)10-3-4-10/h2,5-7,10H,3-4,8H2,1H3.
What are the key properties of [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 352.25 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-(methylsulfanylmethyl)phenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 18950337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).