1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine

C13H14Br2N2O2S — CID 79403792

IUPAC1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(COc2cc(Br)c(OC)cc2Br)cs1
InChIInChI=1S/C13H14Br2N2O2S/c1-16-5-13-17-8(7-20-13)6-19-12-4-9(14)11(18-2)3-10(12)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKFSZYYYJXNHLIY-UHFFFAOYSA-N
MW422.14 g/mol
LogP3.98
Rot. Bonds6

About 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine

1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine (PubChem CID 79403792) has the molecular formula C13H14Br2N2O2S and a molecular weight of 422.14 g/mol. Its IUPAC name is 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
PubChem CID79403792
Molecular FormulaC13H14Br2N2O2S
Molecular Weight422.14 g/mol
Exact Mass419.91
IUPAC Name1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nc(COc2cc(Br)c(OC)cc2Br)cs1
InChIInChI=1S/C13H14Br2N2O2S/c1-16-5-13-17-8(7-20-13)6-19-12-4-9(14)11(18-2)3-10(12)15/h3-4,7,16H,5-6H2,1-2H3
InChIKeyKFSZYYYJXNHLIY-UHFFFAOYSA-N
XLogP3.98
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.14
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine (CID 79403792) is 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine is CNCc1nc(COc2cc(Br)c(OC)cc2Br)cs1.
What is the InChIKey of 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
The InChIKey is KFSZYYYJXNHLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O2S/c1-16-5-13-17-8(7-20-13)6-19-12-4-9(14)11(18-2)3-10(12)15/h3-4,7,16H,5-6H2,1-2H3.
What are the key properties of 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine?
1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine has a molecular weight of 422.14 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dibromo-4-methoxyphenoxy)methyl]-1,3-thiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 79403792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).