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

C12H13BrN2O2S — CID 4201699

IUPAC[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine
SMILESCOc1cc(Br)c(-c2csc(CN)n2)cc1OC
InChIInChI=1S/C12H13BrN2O2S/c1-16-10-3-7(8(13)4-11(10)17-2)9-6-18-12(5-14)15-9/h3-4,6H,5,14H2,1-2H3
InChIKeyWTAJXXUIPCCHHB-UHFFFAOYSA-N
MW329.22 g/mol
LogP3.05
Rot. Bonds4

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

[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine (PubChem CID 4201699) has the molecular formula C12H13BrN2O2S and a molecular weight of 329.22 g/mol. Its IUPAC name is [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine.

Molecular Properties

Compound Name[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine
PubChem CID4201699
Molecular FormulaC12H13BrN2O2S
Molecular Weight329.22 g/mol
Exact Mass327.99
IUPAC Name[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine
SMILESCOc1cc(Br)c(-c2csc(CN)n2)cc1OC
InChIInChI=1S/C12H13BrN2O2S/c1-16-10-3-7(8(13)4-11(10)17-2)9-6-18-12(5-14)15-9/h3-4,6H,5,14H2,1-2H3
InChIKeyWTAJXXUIPCCHHB-UHFFFAOYSA-N
XLogP3.05
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine?
The IUPAC name of [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine (CID 4201699) is [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine.
What is the SMILES notation for [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine?
The canonical SMILES for [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine is COc1cc(Br)c(-c2csc(CN)n2)cc1OC.
What is the InChIKey of [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine?
The InChIKey is WTAJXXUIPCCHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S/c1-16-10-3-7(8(13)4-11(10)17-2)9-6-18-12(5-14)15-9/h3-4,6H,5,14H2,1-2H3.
What are the key properties of [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine?
[4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine has a molecular weight of 329.22 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-4,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methanamine is sourced from PubChem (CID 4201699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).