2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole

C14H15F3N2S — CID 63144373

IUPAC2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCCC1(c2nc3cc(C(F)(F)F)ccc3s2)CCNC1
InChIInChI=1S/C14H15F3N2S/c1-2-13(5-6-18-8-13)12-19-10-7-9(14(15,16)17)3-4-11(10)20-12/h3-4,7,18H,2,5-6,8H2,1H3
InChIKeyHESCHQADQCVYSL-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.96
Rot. Bonds2

About 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole

2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 63144373) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID63144373
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCCC1(c2nc3cc(C(F)(F)F)ccc3s2)CCNC1
InChIInChI=1S/C14H15F3N2S/c1-2-13(5-6-18-8-13)12-19-10-7-9(14(15,16)17)3-4-11(10)20-12/h3-4,7,18H,2,5-6,8H2,1H3
InChIKeyHESCHQADQCVYSL-UHFFFAOYSA-N
XLogP3.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(4-ethylpiperidin-4-yl)-1,3-benzothiazole
CID 63126041
2-(2-propylpyrrolidin-2-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 106977815
5-bromo-2-(3-propylpiperidin-3-yl)-1,3-benzothiazole
CID 55166649
2-(2-piperidin-4-ylethyl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 62215876
2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 94917639
[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl formate
CID 174767325
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]butan-1-amine
CID 65220738
N-methyl-3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 43152023
2-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]morpholine
CID 66434796
4-methyl-2-(3-propylpyrrolidin-3-yl)-1,3-benzothiazole
CID 79146975
5-bromo-2-(3-methylpiperidin-3-yl)-1,3-benzothiazole
CID 63137728
N-(2-methylbutyl)-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 63547160

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole (CID 63144373) is 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole is CCC1(c2nc3cc(C(F)(F)F)ccc3s2)CCNC1.
What is the InChIKey of 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is HESCHQADQCVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c1-2-13(5-6-18-8-13)12-19-10-7-9(14(15,16)17)3-4-11(10)20-12/h3-4,7,18H,2,5-6,8H2,1H3.
What are the key properties of 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole?
2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 300.35 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpyrrolidin-3-yl)-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 63144373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).