1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid

C13H12FNO2S — CID 82624878

IUPAC1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2nsc3ccc(F)cc23)CCCC1
InChIInChI=1S/C13H12FNO2S/c14-8-3-4-10-9(7-8)11(15-18-10)13(12(16)17)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyJRHNPNHJXMFAKC-UHFFFAOYSA-N
MW265.31 g/mol
LogP3.33
Rot. Bonds2

About 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid

1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid (PubChem CID 82624878) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid
PubChem CID82624878
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(c2nsc3ccc(F)cc23)CCCC1
InChIInChI=1S/C13H12FNO2S/c14-8-3-4-10-9(7-8)11(15-18-10)13(12(16)17)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,16,17)
InChIKeyJRHNPNHJXMFAKC-UHFFFAOYSA-N
XLogP3.33
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,2-Benzisothiazole-3-acetic acid
CID 121804
Ethyl 1,2-benzisothiazol-3-yl(cyano)acetate
CID 5108789
4-Fluorobenzo[d]isothiazole-3-carboxylic acid
CID 17859128
5-Fluorobenzo[d]isothiazole-3-carboxylic acid
CID 53212774
6-Fluoro-1,2-benzothiazole-3-carboxylic acid
CID 102972370
1,2-Benzisothiazole-3-propanoic acid
CID 585145
1,2-Benzisothiazole-3-acetic acid, methyl ester
CID 610070
Diethyl 2-(1,2-benzothiazol-3-yl)propanedioate
CID 85788012
3-[3-(4-Fluorophenyl)-1,2-thiazol-5-yl]propanoic acid
CID 82481141
3-[3-(2,5-Difluorophenyl)-1,2-thiazol-5-yl]propanoic acid
CID 82487851
3-[3-(3,4-Difluorophenyl)-1,2-thiazol-5-yl]propanoic acid
CID 82487853
3-[3-(2,4-Difluorophenyl)-1,2-thiazol-5-yl]propanoic acid
CID 82487855

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid (CID 82624878) is 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid is O=C(O)C1(c2nsc3ccc(F)cc23)CCCC1.
What is the InChIKey of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid?
The InChIKey is JRHNPNHJXMFAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-8-3-4-10-9(7-8)11(15-18-10)13(12(16)17)5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,16,17).
What are the key properties of 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid?
1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-1,2-benzothiazol-3-yl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 82624878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).