5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile

C13H11BrN2OS — CID 80605077

IUPAC5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile
SMILESCc1nc(COc2ccc(Br)cc2C#N)sc1C
InChIInChI=1S/C13H11BrN2OS/c1-8-9(2)18-13(16-8)7-17-12-4-3-11(14)5-10(12)6-15/h3-5H,7H2,1-2H3
InChIKeyKOWIQQFPZOHBQJ-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.97
Rot. Bonds3

About 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile

5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile (PubChem CID 80605077) has the molecular formula C13H11BrN2OS and a molecular weight of 323.22 g/mol. Its IUPAC name is 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile
PubChem CID80605077
Molecular FormulaC13H11BrN2OS
Molecular Weight323.22 g/mol
Exact Mass321.98
IUPAC Name5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile
SMILESCc1nc(COc2ccc(Br)cc2C#N)sc1C
InChIInChI=1S/C13H11BrN2OS/c1-8-9(2)18-13(16-8)7-17-12-4-3-11(14)5-10(12)6-15/h3-5H,7H2,1-2H3
InChIKeyKOWIQQFPZOHBQJ-UHFFFAOYSA-N
XLogP3.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile (CID 80605077) is 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile is Cc1nc(COc2ccc(Br)cc2C#N)sc1C.
What is the InChIKey of 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile?
The InChIKey is KOWIQQFPZOHBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS/c1-8-9(2)18-13(16-8)7-17-12-4-3-11(14)5-10(12)6-15/h3-5H,7H2,1-2H3.
What are the key properties of 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile?
5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile has a molecular weight of 323.22 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 80605077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).