6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole

C11H11FN2S — CID 171510339

IUPAC6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole
SMILESFc1ccc2c([C@H]3CCNC3)nsc2c1
InChIInChI=1S/C11H11FN2S/c12-8-1-2-9-10(5-8)15-14-11(9)7-3-4-13-6-7/h1-2,5,7,13H,3-4,6H2/t7-/m0/s1
InChIKeyXETRKLSFXXKTEV-ZETCQYMHSA-N
MW222.29 g/mol
LogP2.51
Rot. Bonds1

About 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole

6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole (PubChem CID 171510339) has the molecular formula C11H11FN2S and a molecular weight of 222.29 g/mol. Its IUPAC name is 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole
PubChem CID171510339
Molecular FormulaC11H11FN2S
Molecular Weight222.29 g/mol
Exact Mass222.06
IUPAC Name6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole
SMILESFc1ccc2c([C@H]3CCNC3)nsc2c1
InChIInChI=1S/C11H11FN2S/c12-8-1-2-9-10(5-8)15-14-11(9)7-3-4-13-6-7/h1-2,5,7,13H,3-4,6H2/t7-/m0/s1
InChIKeyXETRKLSFXXKTEV-ZETCQYMHSA-N
XLogP2.51
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole?
The IUPAC name of 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole (CID 171510339) is 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole.
What is the SMILES notation for 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole?
The canonical SMILES for 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole is Fc1ccc2c([C@H]3CCNC3)nsc2c1.
What is the InChIKey of 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole?
The InChIKey is XETRKLSFXXKTEV-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11FN2S/c12-8-1-2-9-10(5-8)15-14-11(9)7-3-4-13-6-7/h1-2,5,7,13H,3-4,6H2/t7-/m0/s1.
What are the key properties of 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole?
6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole has a molecular weight of 222.29 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(3S)-pyrrolidin-3-yl]-1,2-benzothiazole is sourced from PubChem (CID 171510339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).