2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

C12H11BrFNOS — CID 103729098

IUPAC2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2cc(F)cc(Br)c2)oc1C
InChIInChI=1S/C12H11BrFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3
InChIKeyQMDUQVMZWYYWMW-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.49
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (PubChem CID 103729098) has the molecular formula C12H11BrFNOS and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
PubChem CID103729098
Molecular FormulaC12H11BrFNOS
Molecular Weight316.20 g/mol
Exact Mass314.97
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
SMILESCc1nc(SCc2cc(F)cc(Br)c2)oc1C
InChIInChI=1S/C12H11BrFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3
InChIKeyQMDUQVMZWYYWMW-UHFFFAOYSA-N
XLogP4.49
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436690
2-[(2,3-Difluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60436709
2-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole
CID 60522873
4-[(2-Bromo-6-fluorophenyl)methylsulfanylmethyl]-5-methyl-1,3-oxazole
CID 86781969
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 94147600
2-[(3-Bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520173
2-[(2-Bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520217
2-[(3-Bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520270
2-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 103520278
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 103758868
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 103759993
2-[(3-Bromo-2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,3-oxazole
CID 106270298

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole (CID 103729098) is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is Cc1nc(SCc2cc(F)cc(Br)c2)oc1C.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
The InChIKey is QMDUQVMZWYYWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNOS/c1-7-8(2)16-12(15-7)17-6-9-3-10(13)5-11(14)4-9/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole?
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole has a molecular weight of 316.20 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 103729098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).