methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate

C12H10BrNO2S — CID 148550494

IUPACmethyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCOC(=O)Cc1nc(-c2ccccc2)sc1Br
InChIInChI=1S/C12H10BrNO2S/c1-16-10(15)7-9-11(13)17-12(14-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyHLBXXXAERMQGHJ-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate

methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate (PubChem CID 148550494) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
PubChem CID148550494
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Namemethyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate
SMILESCOC(=O)Cc1nc(-c2ccccc2)sc1Br
InChIInChI=1S/C12H10BrNO2S/c1-16-10(15)7-9-11(13)17-12(14-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyHLBXXXAERMQGHJ-UHFFFAOYSA-N
XLogP3.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate?
The IUPAC name of methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate (CID 148550494) is methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate is COC(=O)Cc1nc(-c2ccccc2)sc1Br.
What is the InChIKey of methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate?
The InChIKey is HLBXXXAERMQGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c1-16-10(15)7-9-11(13)17-12(14-9)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate?
methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate has a molecular weight of 312.19 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2-phenyl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 148550494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).