methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate

C6H4BrF2NO2S — CID 90134813

IUPACmethyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1nc(Br)cs1
InChIInChI=1S/C6H4BrF2NO2S/c1-12-5(11)6(8,9)4-10-3(7)2-13-4/h2H,1H3
InChIKeyFRJTWXBUMIGUGY-UHFFFAOYSA-N
MW272.07 g/mol
LogP2.17
Rot. Bonds2

About methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate

methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate (PubChem CID 90134813) has the molecular formula C6H4BrF2NO2S and a molecular weight of 272.07 g/mol. Its IUPAC name is methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate
PubChem CID90134813
Molecular FormulaC6H4BrF2NO2S
Molecular Weight272.07 g/mol
Exact Mass270.91
IUPAC Namemethyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate
SMILESCOC(=O)C(F)(F)c1nc(Br)cs1
InChIInChI=1S/C6H4BrF2NO2S/c1-12-5(11)6(8,9)4-10-3(7)2-13-4/h2H,1H3
InChIKeyFRJTWXBUMIGUGY-UHFFFAOYSA-N
XLogP2.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.07
LogP ≤ 52.17
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-1,3-thiazol-2-yl)-2,2-difluoroacetate?
The IUPAC name of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate (CID 90134813) is methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate.
What is the SMILES notation for methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate?
The canonical SMILES for methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate is COC(=O)C(F)(F)c1nc(Br)cs1.
What is the InChIKey of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate?
The InChIKey is FRJTWXBUMIGUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF2NO2S/c1-12-5(11)6(8,9)4-10-3(7)2-13-4/h2H,1H3.
What are the key properties of methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate?
methyl 2-(4-bromo-1,3-thiazol-2-yl)-2,2-difluoroacetate has a molecular weight of 272.07 g/mol, XLogP of 2.17, 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-1,3-thiazol-2-yl)-2,2-difluoroacetate is sourced from PubChem (CID 90134813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).