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

C19H16N2O3S — CID 121461381

IUPAC2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
SMILESCc1nsc2c(-c3ccc(C#N)cc3)c(OC(C)(C)C(=O)O)ccc12
InChIInChI=1S/C19H16N2O3S/c1-11-14-8-9-15(24-19(2,3)18(22)23)16(17(14)25-21-11)13-6-4-12(10-20)5-7-13/h4-9H,1-3H3,(H,22,23)
InChIKeyZNHVMYDIDUBIIV-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.39
Rot. Bonds4

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

2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid (PubChem CID 121461381) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
PubChem CID121461381
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
SMILESCc1nsc2c(-c3ccc(C#N)cc3)c(OC(C)(C)C(=O)O)ccc12
InChIInChI=1S/C19H16N2O3S/c1-11-14-8-9-15(24-19(2,3)18(22)23)16(17(14)25-21-11)13-6-4-12(10-20)5-7-13/h4-9H,1-3H3,(H,22,23)
InChIKeyZNHVMYDIDUBIIV-UHFFFAOYSA-N
XLogP4.39
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid (CID 121461381) is 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid is Cc1nsc2c(-c3ccc(C#N)cc3)c(OC(C)(C)C(=O)O)ccc12.
What is the InChIKey of 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
The InChIKey is ZNHVMYDIDUBIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-11-14-8-9-15(24-19(2,3)18(22)23)16(17(14)25-21-11)13-6-4-12(10-20)5-7-13/h4-9H,1-3H3,(H,22,23).
What are the key properties of 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid has a molecular weight of 352.42 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-cyanophenyl)-3-methyl-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 121461381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).