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

C13H11BrN2S — CID 116891477

IUPAC2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile
SMILESCCC(C#N)c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H11BrN2S/c1-2-9(7-15)12-8-17-13(16-12)10-3-5-11(14)6-4-10/h3-6,8-9H,2H2,1H3
InChIKeyHBACULHFQHBHES-UHFFFAOYSA-N
MW307.22 g/mol
LogP4.59
Rot. Bonds3

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

2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile (PubChem CID 116891477) has the molecular formula C13H11BrN2S and a molecular weight of 307.22 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile
PubChem CID116891477
Molecular FormulaC13H11BrN2S
Molecular Weight307.22 g/mol
Exact Mass305.98
IUPAC Name2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile
SMILESCCC(C#N)c1csc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C13H11BrN2S/c1-2-9(7-15)12-8-17-13(16-12)10-3-5-11(14)6-4-10/h3-6,8-9H,2H2,1H3
InChIKeyHBACULHFQHBHES-UHFFFAOYSA-N
XLogP4.59
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]butanenitrile
CID 116891500
2-(4-bromophenyl)butanenitrile;ethane
CID 91449921
2-amino-2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]acetic acid
CID 104527137
2-(4-bromophenyl)-4-methyl-1,3-thiazole;ethane
CID 145337663
2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]butan-1-ol
CID 116891278
2-(3-bromo-5-fluorophenyl)-4-butan-2-yl-1,3-thiazole
CID 113415757
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
CID 116967451
N-[[2-(4-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 60683168
4-(4-bromophenyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 78907531
1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]cyclobutane-1-carbonitrile
CID 116890948
3-methyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]butan-1-ol
CID 116891362
2-(2-phenyl-1,3-thiazol-4-yl)butan-1-ol
CID 116891277

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile (CID 116891477) is 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile is CCC(C#N)c1csc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile?
The InChIKey is HBACULHFQHBHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S/c1-2-9(7-15)12-8-17-13(16-12)10-3-5-11(14)6-4-10/h3-6,8-9H,2H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile?
2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile has a molecular weight of 307.22 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-1,3-thiazol-4-yl]butanenitrile is sourced from PubChem (CID 116891477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).