ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate

C19H27NO2S — CID 19360973

IUPACethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(C(C)(C)C)cc(C(C)(C)C)c2s1
InChIInChI=1S/C19H27NO2S/c1-8-22-16(21)11-15-20-14-10-12(18(2,3)4)9-13(17(14)23-15)19(5,6)7/h9-10H,8,11H2,1-7H3
InChIKeySFQYVRAXNPSITO-UHFFFAOYSA-N
MW333.50 g/mol
LogP5.00
Rot. Bonds3

About ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate

ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate (PubChem CID 19360973) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate
PubChem CID19360973
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Nameethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate
SMILESCCOC(=O)Cc1nc2cc(C(C)(C)C)cc(C(C)(C)C)c2s1
InChIInChI=1S/C19H27NO2S/c1-8-22-16(21)11-15-20-14-10-12(18(2,3)4)9-13(17(14)23-15)19(5,6)7/h9-10H,8,11H2,1-7H3
InChIKeySFQYVRAXNPSITO-UHFFFAOYSA-N
XLogP5.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)acetate
CID 79022075
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
ethyl 2-[6-bromo-5-(difluoromethoxy)-1,3-benzothiazol-2-yl]acetate
CID 118226946
ethyl 2-(2-tert-butyl-1,3-thiazol-5-yl)acetate
CID 58560957
ethyl 2-(5-chloro-1,3-thiazol-2-yl)acetate
CID 66223898
ethyl 2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetate
CID 28942100
ethyl 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetate
CID 16566879
ethyl 2-[6-(3,5-ditert-butyl-4-ethoxyphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 4265363
ethyl 2-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]acetate
CID 28839535
ethyl 2-(5-tert-butyl-2-ethoxyphenyl)acetate
CID 82553794
ethyl 2-[2-(2-aminopropan-2-yl)-1,3-thiazol-4-yl]acetate
CID 107380027
ethyl 2-[6-(4-tert-butylphenyl)-5-formylimidazo[2,1-b][1,3]thiazol-2-yl]acetate
CID 3633850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate?
The IUPAC name of ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate (CID 19360973) is ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate is CCOC(=O)Cc1nc2cc(C(C)(C)C)cc(C(C)(C)C)c2s1.
What is the InChIKey of ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate?
The InChIKey is SFQYVRAXNPSITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-8-22-16(21)11-15-20-14-10-12(18(2,3)4)9-13(17(14)23-15)19(5,6)7/h9-10H,8,11H2,1-7H3.
What are the key properties of ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate?
ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate has a molecular weight of 333.50 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,7-ditert-butyl-1,3-benzothiazol-2-yl)acetate is sourced from PubChem (CID 19360973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).