1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid

C14H15NO2S — CID 117407859

IUPAC1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1nc2ccc(C3(C(=O)O)CC3)cc2s1
InChIInChI=1S/C14H15NO2S/c1-8(2)12-15-10-4-3-9(7-11(10)18-12)14(5-6-14)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyJUBMJSSYKSQAKL-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.54
Rot. Bonds3

About 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid

1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid (PubChem CID 117407859) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid
PubChem CID117407859
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)c1nc2ccc(C3(C(=O)O)CC3)cc2s1
InChIInChI=1S/C14H15NO2S/c1-8(2)12-15-10-4-3-9(7-11(10)18-12)14(5-6-14)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)
InChIKeyJUBMJSSYKSQAKL-UHFFFAOYSA-N
XLogP3.54
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-propan-2-yl-1,3-benzothiazol-5-yl)cyclobutane-1-carboxylic acid
CID 117440727
1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclohexan-1-amine
CID 117438981
1-(2-ethyl-1,3-benzothiazol-6-yl)cyclobutane-1-carboxylic acid
CID 117407876
1-amino-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119753611
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520
2-phenyl-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)carbamoylamino]acetamide
CID 86807546
4-(methoxymethyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 120626172
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117465769
1-(2-propan-2-yl-1,3-thiazol-5-yl)cyclopropane-1-carboxylic acid
CID 83703234
1-(3-phenyl-4-propan-2-ylphenyl)cyclopropane-1-carboxylic acid
CID 117450257
2-(cyclopropylmethoxy)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 95169004

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid (CID 117407859) is 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid is CC(C)c1nc2ccc(C3(C(=O)O)CC3)cc2s1.
What is the InChIKey of 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid?
The InChIKey is JUBMJSSYKSQAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-8(2)12-15-10-4-3-9(7-11(10)18-12)14(5-6-14)13(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid?
1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid has a molecular weight of 261.35 g/mol, XLogP of 3.54, 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-6-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117407859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).