4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile

C14H8BrN3O2S — CID 156891583

IUPAC4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Br)c(C(O)c2cc(-c3nccs3)no2)c1
InChIInChI=1S/C14H8BrN3O2S/c15-10-2-1-8(7-16)5-9(10)13(19)12-6-11(18-20-12)14-17-3-4-21-14/h1-6,13,19H
InChIKeyGFUFHBRQOPMXPH-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.51
Rot. Bonds3

About 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile

4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile (PubChem CID 156891583) has the molecular formula C14H8BrN3O2S and a molecular weight of 362.21 g/mol. Its IUPAC name is 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile
PubChem CID156891583
Molecular FormulaC14H8BrN3O2S
Molecular Weight362.21 g/mol
Exact Mass360.95
IUPAC Name4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Br)c(C(O)c2cc(-c3nccs3)no2)c1
InChIInChI=1S/C14H8BrN3O2S/c15-10-2-1-8(7-16)5-9(10)13(19)12-6-11(18-20-12)14-17-3-4-21-14/h1-6,13,19H
InChIKeyGFUFHBRQOPMXPH-UHFFFAOYSA-N
XLogP3.51
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile (CID 156891583) is 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile is N#Cc1ccc(Br)c(C(O)c2cc(-c3nccs3)no2)c1.
What is the InChIKey of 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile?
The InChIKey is GFUFHBRQOPMXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O2S/c15-10-2-1-8(7-16)5-9(10)13(19)12-6-11(18-20-12)14-17-3-4-21-14/h1-6,13,19H.
What are the key properties of 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile?
4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile has a molecular weight of 362.21 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[hydroxy-[3-(1,3-thiazol-2-yl)-1,2-oxazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 156891583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).