3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

C13H13NO2S — CID 103551576

IUPAC3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C13H13NO2S/c15-13(16)9-6-5-8(7-9)12-14-10-3-1-2-4-11(10)17-12/h1-4,8-9H,5-7H2,(H,15,16)
InChIKeyFMOUVFYHSSMSKS-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.26
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid

3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (PubChem CID 103551576) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
PubChem CID103551576
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2nc3ccccc3s2)C1
InChIInChI=1S/C13H13NO2S/c15-13(16)9-6-5-8(7-9)12-14-10-3-1-2-4-11(10)17-12/h1-4,8-9H,5-7H2,(H,15,16)
InChIKeyFMOUVFYHSSMSKS-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-([1,3]thiazolo[4,5-c]pyridin-2-yl)cyclopentane-1-carboxylic acid
CID 103551583
3-(6-bromo-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551587
3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551581
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
cis-(1S,2R)-2-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxylic acid
CID 51674035
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-aminobenzenethiol;piperidine-4-carboxylic acid;2-piperidin-4-yl-1,3-benzothiazole
CID 158462930
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
(2S)-3-(1,3-benzothiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 66838715
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid (CID 103551576) is 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(c2nc3ccccc3s2)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
The InChIKey is FMOUVFYHSSMSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-13(16)9-6-5-8(7-9)12-14-10-3-1-2-4-11(10)17-12/h1-4,8-9H,5-7H2,(H,15,16).
What are the key properties of 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid?
3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103551576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).