methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate

C6H6BrNO2S — CID 131302013

IUPACmethyl 2-(4-bromo-1,2-thiazol-5-yl)acetate
SMILESCOC(=O)Cc1sncc1Br
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)2-5-4(7)3-8-11-5/h3H,2H2,1H3
InChIKeyGOYBPZOAABEQTP-UHFFFAOYSA-N
MW236.09 g/mol
LogP1.62
Rot. Bonds2

About methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate

methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate (PubChem CID 131302013) has the molecular formula C6H6BrNO2S and a molecular weight of 236.09 g/mol. Its IUPAC name is methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1,2-thiazol-5-yl)acetate
PubChem CID131302013
Molecular FormulaC6H6BrNO2S
Molecular Weight236.09 g/mol
Exact Mass234.93
IUPAC Namemethyl 2-(4-bromo-1,2-thiazol-5-yl)acetate
SMILESCOC(=O)Cc1sncc1Br
InChIInChI=1S/C6H6BrNO2S/c1-10-6(9)2-5-4(7)3-8-11-5/h3H,2H2,1H3
InChIKeyGOYBPZOAABEQTP-UHFFFAOYSA-N
XLogP1.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.09
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate?
The IUPAC name of methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate (CID 131302013) is methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate.
What is the SMILES notation for methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate?
The canonical SMILES for methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate is COC(=O)Cc1sncc1Br.
What is the InChIKey of methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate?
The InChIKey is GOYBPZOAABEQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2S/c1-10-6(9)2-5-4(7)3-8-11-5/h3H,2H2,1H3.
What are the key properties of methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate?
methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate has a molecular weight of 236.09 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-1,2-thiazol-5-yl)acetate is sourced from PubChem (CID 131302013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).