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

C15H13BrN4S — CID 166368450

IUPAC2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCn1c(-c2cnc(C(C)(C)C#N)s2)nc2c(Br)cccc21
InChIInChI=1S/C15H13BrN4S/c1-15(2,8-17)14-18-7-11(21-14)13-19-12-9(16)5-4-6-10(12)20(13)3/h4-7H,1-3H3
InChIKeyHEPFUFUDMFDWEZ-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.26
Rot. Bonds2

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

2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (PubChem CID 166368450) has the molecular formula C15H13BrN4S and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
PubChem CID166368450
Molecular FormulaC15H13BrN4S
Molecular Weight361.27 g/mol
Exact Mass360.00
IUPAC Name2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile
SMILESCn1c(-c2cnc(C(C)(C)C#N)s2)nc2c(Br)cccc21
InChIInChI=1S/C15H13BrN4S/c1-15(2,8-17)14-18-7-11(21-14)13-19-12-9(16)5-4-6-10(12)20(13)3/h4-7H,1-3H3
InChIKeyHEPFUFUDMFDWEZ-UHFFFAOYSA-N
XLogP4.26
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile (CID 166368450) is 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is Cn1c(-c2cnc(C(C)(C)C#N)s2)nc2c(Br)cccc21.
What is the InChIKey of 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
The InChIKey is HEPFUFUDMFDWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4S/c1-15(2,8-17)14-18-7-11(21-14)13-19-12-9(16)5-4-6-10(12)20(13)3/h4-7H,1-3H3.
What are the key properties of 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile?
2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile has a molecular weight of 361.27 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-1-methylbenzimidazol-2-yl)-1,3-thiazol-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 166368450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).