cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid

C11H9NO2S — CID 51674035

IUPACcis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S/c13-11(14)7-5-6(7)10-12-8-3-1-2-4-9(8)15-10/h1-4,6-7H,5H2,(H,13,14)/t6-,7+/m1/s1
InChIKeyQENQUKIOSLLIGG-RQJHMYQMSA-N
MW219.27 g/mol
LogP2.48
Rot. Bonds2

About cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid (PubChem CID 51674035) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
PubChem CID51674035
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Namecis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C11H9NO2S/c13-11(14)7-5-6(7)10-12-8-3-1-2-4-9(8)15-10/h1-4,6-7H,5H2,(H,13,14)/t6-,7+/m1/s1
InChIKeyQENQUKIOSLLIGG-RQJHMYQMSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 79142019
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551576
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
2-(2,5-dimethylcyclohex-3-en-1-yl)-1,3-benzothiazole
CID 118351557
2-(4-phenyl-1,3-thiazol-2-yl)cyclopropane-1-carboxylic acid
CID 116965816
4-methyl-2-(4-methyl-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 114391683
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 24659727
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
2-(1,3-benzothiazol-2-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 54867516

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid (CID 51674035) is cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1c1nc2ccccc2s1.
What is the InChIKey of cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
The InChIKey is QENQUKIOSLLIGG-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(14)7-5-6(7)10-12-8-3-1-2-4-9(8)15-10/h1-4,6-7H,5H2,(H,13,14)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid has a molecular weight of 219.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51674035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).