3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile

C13H11BrN2OS — CID 116866801

IUPAC3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCOc1ccc(Br)cc1-c1csc(CCC#N)n1
InChIInChI=1S/C13H11BrN2OS/c1-17-12-5-4-9(14)7-10(12)11-8-18-13(16-11)3-2-6-15/h4-5,7-8H,2-3H2,1H3
InChIKeyLPMHNWBXBDLEBW-UHFFFAOYSA-N
MW323.22 g/mol
LogP4.04
Rot. Bonds4

About 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile

3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile (PubChem CID 116866801) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
PubChem CID116866801
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCOc1ccc(Br)cc1-c1csc(CCC#N)n1
InChIInChI=1S/C13H11BrN2OS/c1-17-12-5-4-9(14)7-10(12)11-8-18-13(16-11)3-2-6-15/h4-5,7-8H,2-3H2,1H3
InChIKeyLPMHNWBXBDLEBW-UHFFFAOYSA-N
XLogP4.04
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]methanol
CID 82124686
4-(5-bromo-2-methoxyphenyl)-2-(trifluoromethyl)-1,3-thiazole
CID 116967679
1-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 82308937
2-(bromomethyl)-4-(5-ethyl-2-methoxyphenyl)-1,3-thiazole
CID 116970303
3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866839
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866782
2-[4-(5-bromo-2-fluorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82967172
1-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]cyclopropan-1-amine
CID 116967629
2-[4-(4-methoxy-2,3-dimethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82300637
2-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-N-methylethanamine;hydrochloride
CID 120558486
2-(bromomethyl)-4-(2-methoxy-4,5-dimethylphenyl)-1,3-thiazole
CID 116970291
2-(chloromethyl)-4-(2,5-dimethoxyphenyl)-1,3-thiazole
CID 62922717

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile (CID 116866801) is 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile is COc1ccc(Br)cc1-c1csc(CCC#N)n1.
What is the InChIKey of 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is LPMHNWBXBDLEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-17-12-5-4-9(14)7-10(12)11-8-18-13(16-11)3-2-6-15/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile?
3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 323.22 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 116866801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).