2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile

C14H13BrN2S — CID 116865217

IUPAC2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1ccc(Br)cc1-c1csc(C(C)(C)C#N)n1
InChIInChI=1S/C14H13BrN2S/c1-9-4-5-10(15)6-11(9)12-7-18-13(17-12)14(2,3)8-16/h4-7H,1-3H3
InChIKeyWTRDWNCVTOGBLL-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.68
Rot. Bonds2

About 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile

2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 116865217) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID116865217
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCc1ccc(Br)cc1-c1csc(C(C)(C)C#N)n1
InChIInChI=1S/C14H13BrN2S/c1-9-4-5-10(15)6-11(9)12-7-18-13(17-12)14(2,3)8-16/h4-7H,1-3H3
InChIKeyWTRDWNCVTOGBLL-UHFFFAOYSA-N
XLogP4.68
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 116865217) is 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is Cc1ccc(Br)cc1-c1csc(C(C)(C)C#N)n1.
What is the InChIKey of 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is WTRDWNCVTOGBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-9-4-5-10(15)6-11(9)12-7-18-13(17-12)14(2,3)8-16/h4-7H,1-3H3.
What are the key properties of 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 321.24 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-2-methylphenyl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 116865217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).