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

C20H18N2O3S — CID 121461398

IUPACethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2cnsc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H18N2O3S/c1-4-24-19(23)20(2,3)25-16-10-9-15-12-22-26-18(15)17(16)14-7-5-13(11-21)6-8-14/h5-10,12H,4H2,1-3H3
InChIKeyLAURVHYHIFWYBC-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.56
Rot. Bonds5

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

ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate (PubChem CID 121461398) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
PubChem CID121461398
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Nameethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc2cnsc2c1-c1ccc(C#N)cc1
InChIInChI=1S/C20H18N2O3S/c1-4-24-19(23)20(2,3)25-16-10-9-15-12-22-26-18(15)17(16)14-7-5-13(11-21)6-8-14/h5-10,12H,4H2,1-3H3
InChIKeyLAURVHYHIFWYBC-UHFFFAOYSA-N
XLogP4.56
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate with MolForge

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Related Compounds

4-(4-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985790
4-(5-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985793
2-Fluoro-4-(6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 131985823
[4-(1,2-Benzothiazol-7-yl)-3-fluoro-2-methylphenyl] cyclopent-2-ene-1-carboxylate
CID 140814636
O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739260
2-(5-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 175011677
2-(4-Fluoro-6-methoxy-1,2-benzothiazol-7-yl)benzonitrile
CID 175013950
2-[[7-(4-Cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
CID 121461381
2-[[7-(4-Cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
CID 121461424
Ethyl 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate
CID 121461480
4-(6-Methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carbonitrile
CID 131985771
4-(6-Methoxy-1,2-benzothiazol-7-yl)-2-methylbenzonitrile
CID 131985775

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate (CID 121461398) is ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc2cnsc2c1-c1ccc(C#N)cc1.
What is the InChIKey of ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
The InChIKey is LAURVHYHIFWYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-4-24-19(23)20(2,3)25-16-10-9-15-12-22-26-18(15)17(16)14-7-5-13(11-21)6-8-14/h5-10,12H,4H2,1-3H3.
What are the key properties of ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate?
ethyl 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate has a molecular weight of 366.44 g/mol, XLogP of 4.56, 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)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoate is sourced from PubChem (CID 121461398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).