2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole

C12H11F3N2S — CID 94917639

IUPAC2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc([C@H]3CCNC3)nc2c1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)8-1-2-10-9(5-8)17-11(18-10)7-3-4-16-6-7/h1-2,5,7,16H,3-4,6H2/t7-/m0/s1
InChIKeyIGPXHZDLMKBWNB-ZETCQYMHSA-N
MW272.30 g/mol
LogP3.39
Rot. Bonds1

About 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole

2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 94917639) has the molecular formula C12H11F3N2S and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID94917639
Molecular FormulaC12H11F3N2S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc([C@H]3CCNC3)nc2c1
InChIInChI=1S/C12H11F3N2S/c13-12(14,15)8-1-2-10-9(5-8)17-11(18-10)7-3-4-16-6-7/h1-2,5,7,16H,3-4,6H2/t7-/m0/s1
InChIKeyIGPXHZDLMKBWNB-ZETCQYMHSA-N
XLogP3.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole (CID 94917639) is 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2sc([C@H]3CCNC3)nc2c1.
What is the InChIKey of 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is IGPXHZDLMKBWNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F3N2S/c13-12(14,15)8-1-2-10-9(5-8)17-11(18-10)7-3-4-16-6-7/h1-2,5,7,16H,3-4,6H2/t7-/m0/s1.
What are the key properties of 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 272.30 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 94917639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).