2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid

C12H15NO3S — CID 19755483

IUPAC2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid
SMILESCC(C)(C)N1Sc2ccccc2C1(O)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-11(2,3)13-12(16,10(14)15)8-6-4-5-7-9(8)17-13/h4-7,16H,1-3H3,(H,14,15)
InChIKeySIDGQSKYJKFDHB-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.04
Rot. Bonds1

About 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid

2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid (PubChem CID 19755483) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid
PubChem CID19755483
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid
SMILESCC(C)(C)N1Sc2ccccc2C1(O)C(=O)O
InChIInChI=1S/C12H15NO3S/c1-11(2,3)13-12(16,10(14)15)8-6-4-5-7-9(8)17-13/h4-7,16H,1-3H3,(H,14,15)
InChIKeySIDGQSKYJKFDHB-UHFFFAOYSA-N
XLogP2.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid (CID 19755483) is 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid is CC(C)(C)N1Sc2ccccc2C1(O)C(=O)O.
What is the InChIKey of 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid?
The InChIKey is SIDGQSKYJKFDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-11(2,3)13-12(16,10(14)15)8-6-4-5-7-9(8)17-13/h4-7,16H,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid?
2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 2.04, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-1,2-benzothiazole-3-carboxylic acid is sourced from PubChem (CID 19755483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).