ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate

C12H10BrF2NO3S — CID 118226946

IUPACethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2cc(OC(F)F)c(Br)cc2s1
InChIInChI=1S/C12H10BrF2NO3S/c1-2-18-11(17)5-10-16-7-4-8(19-12(14)15)6(13)3-9(7)20-10/h3-4,12H,2,5H2,1H3
InChIKeyUFRHPUPEBNNRCY-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate

ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate (PubChem CID 118226946) has the molecular formula C12H10BrF2NO3S and a molecular weight of 366.18 g/mol. Its IUPAC name is ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate
PubChem CID118226946
Molecular FormulaC12H10BrF2NO3S
Molecular Weight366.18 g/mol
Exact Mass364.95
IUPAC Nameethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2cc(OC(F)F)c(Br)cc2s1
InChIInChI=1S/C12H10BrF2NO3S/c1-2-18-11(17)5-10-16-7-4-8(19-12(14)15)6(13)3-9(7)20-10/h3-4,12H,2,5H2,1H3
InChIKeyUFRHPUPEBNNRCY-UHFFFAOYSA-N
XLogP3.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 2-[2-bromo-6-(difluoromethoxy)-4-formylphenyl]acetate
CID 171009744
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
ethyl 2-[2-[2-[[3-bromo-4-(difluoromethoxy)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624916
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
ethyl 2-[2,4-dibromo-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676450
ethyl 2-[6-amino-5-bromo-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134658560
ethyl 2-[2,4-dichloro-6-(difluoromethoxy)phenyl]acetate
CID 121228272
ethyl 2-[6-bromo-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134670859

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate (CID 118226946) is ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate is CCOC(=O)Cc1nc2cc(OC(F)F)c(Br)cc2s1.
What is the InChIKey of ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate?
The InChIKey is UFRHPUPEBNNRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO3S/c1-2-18-11(17)5-10-16-7-4-8(19-12(14)15)6(13)3-9(7)20-10/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate?
ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate has a molecular weight of 366.18 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate is sourced from PubChem (CID 118226946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).