2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid

C13H15NO3S — CID 107470380

IUPAC2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOC(C)(C)Cc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C13H15NO3S/c1-13(2,17-3)7-11-14-9-5-4-8(12(15)16)6-10(9)18-11/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyCWZURVWJOZMPGE-UHFFFAOYSA-N
MW265.33 g/mol
LogP2.96
Rot. Bonds4

About 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid

2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid (PubChem CID 107470380) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
PubChem CID107470380
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid
SMILESCOC(C)(C)Cc1nc2ccc(C(=O)O)cc2s1
InChIInChI=1S/C13H15NO3S/c1-13(2,17-3)7-11-14-9-5-4-8(12(15)16)6-10(9)18-11/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyCWZURVWJOZMPGE-UHFFFAOYSA-N
XLogP2.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,3,3-trifluoropropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470364
2-(1-hydroxy-2-methylpropan-2-yl)-1,3-benzothiazole-6-carboxylic acid
CID 107470356
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208
2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470149
2-[2-(2,2-difluoroethoxy)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470187
2-acetyl-1,3-benzothiazole-6-carboxylic acid
CID 83383444
2-ethyl-1,3-benzothiazole-5-carboxylic acid
CID 59426527
2-[2-(furan-2-yl)ethyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470275
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
2-(3-thiophen-2-ylpropyl)-1,3-benzothiazole-6-carboxylic acid
CID 107470174
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
4-(6-chloro-1,3-benzothiazol-2-yl)-3,3-dimethylbutanoic acid
CID 79527845

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid (CID 107470380) is 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid is COC(C)(C)Cc1nc2ccc(C(=O)O)cc2s1.
What is the InChIKey of 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is CWZURVWJOZMPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c1-13(2,17-3)7-11-14-9-5-4-8(12(15)16)6-10(9)18-11/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid?
2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-2-methylpropyl)-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 107470380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).