(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

C12H17NO2S — CID 124512009

IUPAC(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15/h7H,4-6H2,1-3H3,(H,14,15)/t7-/m1/s1
InChIKeyKTAPTNLGBNQNNY-SSDOTTSWSA-N
MW239.34 g/mol
LogP2.99
Rot. Bonds1

About (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid

(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (PubChem CID 124512009) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
PubChem CID124512009
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1CCc2nc(C(=O)O)sc2C1
InChIInChI=1S/C12H17NO2S/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15/h7H,4-6H2,1-3H3,(H,14,15)/t7-/m1/s1
InChIKeyKTAPTNLGBNQNNY-SSDOTTSWSA-N
XLogP2.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The IUPAC name of (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid (CID 124512009) is (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid.
What is the SMILES notation for (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The canonical SMILES for (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is CC(C)(C)[C@@H]1CCc2nc(C(=O)O)sc2C1.
What is the InChIKey of (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
The InChIKey is KTAPTNLGBNQNNY-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,3)7-4-5-8-9(6-7)16-10(13-8)11(14)15/h7H,4-6H2,1-3H3,(H,14,15)/t7-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid?
(6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid has a molecular weight of 239.34 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2-carboxylic acid is sourced from PubChem (CID 124512009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).