3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole

C19H18BrNOS — CID 66578771

IUPAC3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole
SMILESCc1onc(-c2ccc(Br)cc2)c1CSCCc1ccccc1
InChIInChI=1S/C19H18BrNOS/c1-14-18(13-23-12-11-15-5-3-2-4-6-15)19(21-22-14)16-7-9-17(20)10-8-16/h2-10H,11-13H2,1H3
InChIKeyYQUAKNYNUZWTQJ-UHFFFAOYSA-N
MW388.33 g/mol
LogP5.89
Rot. Bonds6

About 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole

3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole (PubChem CID 66578771) has the molecular formula C19H18BrNOS and a molecular weight of 388.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole
PubChem CID66578771
Molecular FormulaC19H18BrNOS
Molecular Weight388.33 g/mol
Exact Mass387.03
IUPAC Name3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole
SMILESCc1onc(-c2ccc(Br)cc2)c1CSCCc1ccccc1
InChIInChI=1S/C19H18BrNOS/c1-14-18(13-23-12-11-15-5-3-2-4-6-15)19(21-22-14)16-7-9-17(20)10-8-16/h2-10H,11-13H2,1H3
InChIKeyYQUAKNYNUZWTQJ-UHFFFAOYSA-N
XLogP5.89
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.33
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole?
The IUPAC name of 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole (CID 66578771) is 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole?
The canonical SMILES for 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole is Cc1onc(-c2ccc(Br)cc2)c1CSCCc1ccccc1.
What is the InChIKey of 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole?
The InChIKey is YQUAKNYNUZWTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNOS/c1-14-18(13-23-12-11-15-5-3-2-4-6-15)19(21-22-14)16-7-9-17(20)10-8-16/h2-10H,11-13H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole?
3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole has a molecular weight of 388.33 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-methyl-4-(2-phenylethylsulfanylmethyl)-1,2-oxazole is sourced from PubChem (CID 66578771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).