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

C18H14N2O3S — CID 121461424

IUPAC2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C18H14N2O3S/c1-18(2,17(21)22)23-14-8-7-13-10-20-24-16(13)15(14)12-5-3-11(9-19)4-6-12/h3-8,10H,1-2H3,(H,21,22)
InChIKeyTUVCFXWEUNMJLM-UHFFFAOYSA-N
MW338.39 g/mol
LogP4.08
Rot. Bonds4

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

2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid (PubChem CID 121461424) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
PubChem CID121461424
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C18H14N2O3S/c1-18(2,17(21)22)23-14-8-7-13-10-20-24-16(13)15(14)12-5-3-11(9-19)4-6-12/h3-8,10H,1-2H3,(H,21,22)
InChIKeyTUVCFXWEUNMJLM-UHFFFAOYSA-N
XLogP4.08
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 54.08
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)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid (CID 121461424) is 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid is CC(C)(Oc1ccc2cnsc2c1-c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
The InChIKey is TUVCFXWEUNMJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-18(2,17(21)22)23-14-8-7-13-10-20-24-16(13)15(14)12-5-3-11(9-19)4-6-12/h3-8,10H,1-2H3,(H,21,22).
What are the key properties of 2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid?
2-[[7-(4-cyanophenyl)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid has a molecular weight of 338.39 g/mol, XLogP of 4.08, 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)-1,2-benzothiazol-6-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 121461424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).