tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate

C21H20N2O6S — CID 166488803

IUPACtert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate
SMILESCOc1cc(Oc2ccc3nc(C#N)sc3c2)cc(OCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C21H20N2O6S/c1-21(2,3)29-19(24)11-27-16-8-13(7-15(26-4)20(16)25)28-12-5-6-14-17(9-12)30-18(10-22)23-14/h5-9,25H,11H2,1-4H3
InChIKeySAFSHBOSZLVGSO-UHFFFAOYSA-N
MW428.47 g/mol
LogP4.39
Rot. Bonds6

About tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate

tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate (PubChem CID 166488803) has the molecular formula C21H20N2O6S and a molecular weight of 428.47 g/mol. Its IUPAC name is tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate
PubChem CID166488803
Molecular FormulaC21H20N2O6S
Molecular Weight428.47 g/mol
Exact Mass428.10
IUPAC Nametert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate
SMILESCOc1cc(Oc2ccc3nc(C#N)sc3c2)cc(OCC(=O)OC(C)(C)C)c1O
InChIInChI=1S/C21H20N2O6S/c1-21(2,3)29-19(24)11-27-16-8-13(7-15(26-4)20(16)25)28-12-5-6-14-17(9-12)30-18(10-22)23-14/h5-9,25H,11H2,1-4H3
InChIKeySAFSHBOSZLVGSO-UHFFFAOYSA-N
XLogP4.39
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate with MolForge

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-hydroxy-3,5-dimethoxyphenyl)but-3-enoic acid
CID 135520054
4-[3-Bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol
CID 123832581
4-[1-Bromo-3-(6-fluoro-1,3-benzothiazol-2-yl)propoxy]-3-methoxyphenol
CID 123909128
2-[2,6-Dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid
CID 149976438
Ethyl 2-[2,6-dimethoxy-4-(6-phenoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
CID 150456372
Ethyl 2-[2,6-dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetate
CID 151572294
2-[2,6-Dimethoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)phenoxy]-2,2-difluoroacetic acid
CID 151869113
(4S)-2-[5-fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 168092795
5-Fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazole-2-carbonitrile
CID 168092826
4-[(5-Fluoro-2-methyl-1,3-benzothiazol-6-yl)oxy]-2,6-dimethoxyphenol
CID 170355718
1-[2-[5-Fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 170355735
2-[5-Fluoro-6-(4-hydroxy-3,5-dimethoxyphenoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 170356339

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate?
The IUPAC name of tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate (CID 166488803) is tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate is COc1cc(Oc2ccc3nc(C#N)sc3c2)cc(OCC(=O)OC(C)(C)C)c1O.
What is the InChIKey of tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate?
The InChIKey is SAFSHBOSZLVGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6S/c1-21(2,3)29-19(24)11-27-16-8-13(7-15(26-4)20(16)25)28-12-5-6-14-17(9-12)30-18(10-22)23-14/h5-9,25H,11H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate?
tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate has a molecular weight of 428.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(2-cyano-1,3-benzothiazol-6-yl)oxy]-2-hydroxy-3-methoxyphenoxy]acetate is sourced from PubChem (CID 166488803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).