1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid

C13H13NO2S — CID 117370863

IUPAC1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc3scnc23)CCCC1
InChIInChI=1S/C13H13NO2S/c15-12(16)13(6-1-2-7-13)9-4-3-5-10-11(9)14-8-17-10/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyMDHJYPSBILNWRO-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.19
Rot. Bonds2

About 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid

1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid (PubChem CID 117370863) has the molecular formula C13H13NO2S and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid
PubChem CID117370863
Molecular FormulaC13H13NO2S
Molecular Weight247.32 g/mol
Exact Mass247.07
IUPAC Name1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2cccc3scnc23)CCCC1
InChIInChI=1S/C13H13NO2S/c15-12(16)13(6-1-2-7-13)9-4-3-5-10-11(9)14-8-17-10/h3-5,8H,1-2,6-7H2,(H,15,16)
InChIKeyMDHJYPSBILNWRO-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-7-yl)cyclohexane-1-carboxylic acid
CID 117407875
1-(2-oxo-1,3-benzoxathiol-7-yl)cyclopentane-1-carboxylic acid
CID 117414967
1-(4-hydroxy-1-benzothiophen-5-yl)cyclopentane-1-carboxylic acid
CID 117410446
1-isoquinolin-8-ylcyclopentane-1-carboxylic acid
CID 117355312
1-(2,6-dihydroxyphenyl)cyclohexane-1-carboxylic acid
CID 117344540
1-(3-methyl-1,2-benzoxazol-4-yl)cyclopentane-1-carboxylic acid
CID 117364856
1-(2-aminophenyl)cyclohexane-1-carboxylic acid
CID 106702481
1-[2-hydroxy-3-(hydroxymethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117344777
1-(2-propan-2-ylphenyl)cyclohexane-1-carboxylic acid
CID 117368448
1-(2-hydroxy-3-methoxyphenyl)cyclopentane-1-carboxylic acid
CID 117344782
1-(2-amino-3-chlorophenyl)cyclohexane-1-carboxylic acid
CID 106702484
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid (CID 117370863) is 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2cccc3scnc23)CCCC1.
What is the InChIKey of 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid?
The InChIKey is MDHJYPSBILNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S/c15-12(16)13(6-1-2-7-13)9-4-3-5-10-11(9)14-8-17-10/h3-5,8H,1-2,6-7H2,(H,15,16).
What are the key properties of 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid?
1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-4-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 117370863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).