2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid

C11H11NO3S — CID 10681349

IUPAC2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid
SMILESCC(C)Oc1nc2cccc(C(=O)O)c2s1
InChIInChI=1S/C11H11NO3S/c1-6(2)15-11-12-8-5-3-4-7(10(13)14)9(8)16-11/h3-6H,1-2H3,(H,13,14)
InChIKeyPQSHMJHJUWRZLF-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.78
Rot. Bonds3

About 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid

2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid (PubChem CID 10681349) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid
PubChem CID10681349
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid
SMILESCC(C)Oc1nc2cccc(C(=O)O)c2s1
InChIInChI=1S/C11H11NO3S/c1-6(2)15-11-12-8-5-3-4-7(10(13)14)9(8)16-11/h3-6H,1-2H3,(H,13,14)
InChIKeyPQSHMJHJUWRZLF-UHFFFAOYSA-N
XLogP2.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid (CID 10681349) is 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid is CC(C)Oc1nc2cccc(C(=O)O)c2s1.
What is the InChIKey of 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is PQSHMJHJUWRZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-6(2)15-11-12-8-5-3-4-7(10(13)14)9(8)16-11/h3-6H,1-2H3,(H,13,14).
What are the key properties of 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid?
2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 237.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 10681349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).