2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate

C19H18BrNO4S — CID 20823121

IUPAC2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2nc(-c3cccc(Br)c3)oc2C)cc1
InChIInChI=1S/C19H18BrNO4S/c1-13-6-8-17(9-7-13)26(22,23)24-11-10-18-14(2)25-19(21-18)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3
InChIKeyKOADNYOMLAWJOE-UHFFFAOYSA-N
MW436.33 g/mol
LogP4.67
Rot. Bonds6

About 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate

2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 20823121) has the molecular formula C19H18BrNO4S and a molecular weight of 436.33 g/mol. Its IUPAC name is 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
PubChem CID20823121
Molecular FormulaC19H18BrNO4S
Molecular Weight436.33 g/mol
Exact Mass435.01
IUPAC Name2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2nc(-c3cccc(Br)c3)oc2C)cc1
InChIInChI=1S/C19H18BrNO4S/c1-13-6-8-17(9-7-13)26(22,23)24-11-10-18-14(2)25-19(21-18)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3
InChIKeyKOADNYOMLAWJOE-UHFFFAOYSA-N
XLogP4.67
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 86592426
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]-N,N-diethylacetamide
CID 110414855
ethyl 2-[(1S)-5-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 86598051
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate
CID 86593520
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 110416327
3-[4-[2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 22339980
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]-1-(2-methylmorpholin-4-yl)ethanone
CID 110631395
2-(2-tert-butyl-5-chloro-1,3-oxazol-4-yl)ethyl 4-methylbenzenesulfonate
CID 142690277
CID 89174438
CID 89174438

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate (CID 20823121) is 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2nc(-c3cccc(Br)c3)oc2C)cc1.
What is the InChIKey of 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is KOADNYOMLAWJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO4S/c1-13-6-8-17(9-7-13)26(22,23)24-11-10-18-14(2)25-19(21-18)15-4-3-5-16(20)12-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate?
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 436.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 20823121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).