3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile

C13H9BrN2OS — CID 116967083

IUPAC3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2nc(-c3ccccc3Br)cs2)COC1
InChIInChI=1S/C13H9BrN2OS/c14-10-4-2-1-3-9(10)11-5-18-12(16-11)13(6-15)7-17-8-13/h1-5H,7-8H2
InChIKeyPMXDBEYQQHTXSH-UHFFFAOYSA-N
MW321.20 g/mol
LogP3.36
Rot. Bonds2

About 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile

3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile (PubChem CID 116967083) has the molecular formula C13H9BrN2OS and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile
PubChem CID116967083
Molecular FormulaC13H9BrN2OS
Molecular Weight321.20 g/mol
Exact Mass319.96
IUPAC Name3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile
SMILESN#CC1(c2nc(-c3ccccc3Br)cs2)COC1
InChIInChI=1S/C13H9BrN2OS/c14-10-4-2-1-3-9(10)11-5-18-12(16-11)13(6-15)7-17-8-13/h1-5H,7-8H2
InChIKeyPMXDBEYQQHTXSH-UHFFFAOYSA-N
XLogP3.36
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile (CID 116967083) is 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile is N#CC1(c2nc(-c3ccccc3Br)cs2)COC1.
What is the InChIKey of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile?
The InChIKey is PMXDBEYQQHTXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS/c14-10-4-2-1-3-9(10)11-5-18-12(16-11)13(6-15)7-17-8-13/h1-5H,7-8H2.
What are the key properties of 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile?
3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile has a molecular weight of 321.20 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-bromophenyl)-1,3-thiazol-2-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 116967083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).