ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate

C21H20N2O3S — CID 121461480

IUPACethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(C)nsc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C21H20N2O3S/c1-5-25-20(24)21(3,4)26-17-11-10-16-13(2)23-27-19(16)18(17)15-8-6-14(12-22)7-9-15/h6-11H,5H2,1-4H3
InChIKeyQQBWSCZANSCQLC-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.86
Rot. Bonds5

About ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate

ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate (PubChem CID 121461480) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
PubChem CID121461480
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Nameethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(C)nsc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C21H20N2O3S/c1-5-25-20(24)21(3,4)26-17-11-10-16-13(2)23-27-19(16)18(17)15-8-6-14(12-22)7-9-15/h6-11H,5H2,1-4H3
InChIKeyQQBWSCZANSCQLC-UHFFFAOYSA-N
XLogP4.86
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate (CID 121461480) is ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc2c(C)nsc2c1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
The InChIKey is QQBWSCZANSCQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-5-25-20(24)21(3,4)26-17-11-10-16-13(2)23-27-19(16)18(17)15-8-6-14(12-22)7-9-15/h6-11H,5H2,1-4H3.
What are the key properties of ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate has a molecular weight of 380.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate is sourced from PubChem (CID 121461480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).