methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate

C13H15NO3S — CID 117417547

IUPACmethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
SMILESCOC(=O)C(O)c1ccc2sc(C(C)C)nc2c1
InChIInChI=1S/C13H15NO3S/c1-7(2)12-14-9-6-8(4-5-10(9)18-12)11(15)13(16)17-3/h4-7,11,15H,1-3H3
InChIKeyUAHDRNMDCINYHX-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate

methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate (PubChem CID 117417547) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
PubChem CID117417547
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Namemethyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
SMILESCOC(=O)C(O)c1ccc2sc(C(C)C)nc2c1
InChIInChI=1S/C13H15NO3S/c1-7(2)12-14-9-6-8(4-5-10(9)18-12)11(15)13(16)17-3/h4-7,11,15H,1-3H3
InChIKeyUAHDRNMDCINYHX-UHFFFAOYSA-N
XLogP2.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate?
The IUPAC name of methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate (CID 117417547) is methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate.
What is the SMILES notation for methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate?
The canonical SMILES for methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate is COC(=O)C(O)c1ccc2sc(C(C)C)nc2c1.
What is the InChIKey of methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate?
The InChIKey is UAHDRNMDCINYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-7(2)12-14-9-6-8(4-5-10(9)18-12)11(15)13(16)17-3/h4-7,11,15H,1-3H3.
What are the key properties of methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate?
methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate has a molecular weight of 265.33 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate is sourced from PubChem (CID 117417547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).