1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid

C15H17NO2S — CID 117440727

IUPAC1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)c1nc2cc(C3(C(=O)O)CCC3)ccc2s1
InChIInChI=1S/C15H17NO2S/c1-9(2)13-16-11-8-10(4-5-12(11)19-13)15(14(17)18)6-3-7-15/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyLPNFOIWZARJKQA-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.93
Rot. Bonds3

About 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid

1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117440727) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117440727
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCC(C)c1nc2cc(C3(C(=O)O)CCC3)ccc2s1
InChIInChI=1S/C15H17NO2S/c1-9(2)13-16-11-8-10(4-5-12(11)19-13)15(14(17)18)6-3-7-15/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyLPNFOIWZARJKQA-UHFFFAOYSA-N
XLogP3.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid
CID 117407859
1-(2-sulfamoyl-1,3-benzothiazol-5-yl)cyclohexane-1-carboxylic acid
CID 70470525
1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
CID 117407876
1-(1,2,3-benzothiadiazol-5-yl)cyclopentane-1-carboxylic acid
CID 117373674
3-amino-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)propanoic acid
CID 117415560
1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclohexan-1-amine
CID 117438981
1-amino-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119753611
1-(1-methylindol-5-yl)cyclobutane-1-carboxylic acid
CID 96802129
methyl 2-hydroxy-2-(2-propan-2-yl-1,3-benzothiazol-5-yl)acetate
CID 117417547
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid
CID 117493871

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid (CID 117440727) is 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid is CC(C)c1nc2cc(C3(C(=O)O)CCC3)ccc2s1.
What is the InChIKey of 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is LPNFOIWZARJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-9(2)13-16-11-8-10(4-5-12(11)19-13)15(14(17)18)6-3-7-15/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid?
1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117440727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).