2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine

C13H15BrN2O2S — CID 3460920

IUPAC2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
SMILESCOc1cc(Br)c(-c2csc(CCN)n2)cc1OC
InChIInChI=1S/C13H15BrN2O2S/c1-17-11-5-8(9(14)6-12(11)18-2)10-7-19-13(16-10)3-4-15/h5-7H,3-4,15H2,1-2H3
InChIKeyXQSAWFPPTJTHJN-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.09
Rot. Bonds5

About 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine

2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine (PubChem CID 3460920) has the molecular formula C13H15BrN2O2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine.

Molecular Properties

Compound Name2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
PubChem CID3460920
Molecular FormulaC13H15BrN2O2S
Molecular Weight343.25 g/mol
Exact Mass342.00
IUPAC Name2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine
SMILESCOc1cc(Br)c(-c2csc(CCN)n2)cc1OC
InChIInChI=1S/C13H15BrN2O2S/c1-17-11-5-8(9(14)6-12(11)18-2)10-7-19-13(16-10)3-4-15/h5-7H,3-4,15H2,1-2H3
InChIKeyXQSAWFPPTJTHJN-UHFFFAOYSA-N
XLogP3.09
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine?
The IUPAC name of 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine (CID 3460920) is 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine.
What is the SMILES notation for 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine?
The canonical SMILES for 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine is COc1cc(Br)c(-c2csc(CCN)n2)cc1OC.
What is the InChIKey of 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine?
The InChIKey is XQSAWFPPTJTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S/c1-17-11-5-8(9(14)6-12(11)18-2)10-7-19-13(16-10)3-4-15/h5-7H,3-4,15H2,1-2H3.
What are the key properties of 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine?
2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine has a molecular weight of 343.25 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine is sourced from PubChem (CID 3460920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).