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

C12H11NO2S — CID 79142019

IUPAC2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
SMILESCc1ccc2nc(C3CC3C(=O)O)sc2c1
InChIInChI=1S/C12H11NO2S/c1-6-2-3-9-10(4-6)16-11(13-9)7-5-8(7)12(14)15/h2-4,7-8H,5H2,1H3,(H,14,15)
InChIKeyHLURSGXKLUTMQF-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.79
Rot. Bonds2

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

2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 79142019) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
PubChem CID79142019
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
SMILESCc1ccc2nc(C3CC3C(=O)O)sc2c1
InChIInChI=1S/C12H11NO2S/c1-6-2-3-9-10(4-6)16-11(13-9)7-5-8(7)12(14)15/h2-4,7-8H,5H2,1H3,(H,14,15)
InChIKeyHLURSGXKLUTMQF-UHFFFAOYSA-N
XLogP2.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
trans-(1R,2R)-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylcyclopropane-1-carboxamide
CID 742465
2-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexane-1-carboxylic acid
CID 79511094
3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551587
4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 114391683
(6-methyl-1,3-benzothiazol-2-yl)-phenylmethanone
CID 83393015
(1R,6S)-6-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 25418593
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
2,2-dimethyl-3-(5-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 64836100
2-(3-methyloxan-4-yl)-1,3-benzothiazole-6-carboxylic acid
CID 114242125
4-(6-methyl-1,3-benzothiazol-2-yl)-N-propyloxolan-3-amine
CID 79142872
6-methyl-2-[(2S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,3-benzothiazole
CID 59919573

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid (CID 79142019) is 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid is Cc1ccc2nc(C3CC3C(=O)O)sc2c1.
What is the InChIKey of 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is HLURSGXKLUTMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-6-2-3-9-10(4-6)16-11(13-9)7-5-8(7)12(14)15/h2-4,7-8H,5H2,1H3,(H,14,15).
What are the key properties of 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 79142019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).