2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid

C12H13NO3S — CID 107470356

IUPAC2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)(CO)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C12H13NO3S/c1-12(2,6-14)11-13-8-4-3-7(10(15)16)5-9(8)17-11/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyYMOFCRAAADNIPD-UHFFFAOYSA-N
MW251.31 g/mol
LogP2.26
Rot. Bonds3

About 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid

2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470356) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470356
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
SMILESCC(C)(CO)c1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C12H13NO3S/c1-12(2,6-14)11-13-8-4-3-7(10(15)16)5-9(8)17-11/h3-5,14H,6H2,1-2H3,(H,15,16)
InChIKeyYMOFCRAAADNIPD-UHFFFAOYSA-N
XLogP2.26
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid (CID 107470356) is 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid is CC(C)(CO)c1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is YMOFCRAAADNIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-12(2,6-14)11-13-8-4-3-7(10(15)16)5-9(8)17-11/h3-5,14H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid?
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).