2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole

C13H16N2S — CID 84696097

IUPAC2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole
SMILESCCc1nc2ccc(C3CCCN3)cc2s1
InChIInChI=1S/C13H16N2S/c1-2-13-15-11-6-5-9(8-12(11)16-13)10-4-3-7-14-10/h5-6,8,10,14H,2-4,7H2,1H3
InChIKeyGTTIKCKEHOWFFU-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.28
Rot. Bonds2

About 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole

2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole (PubChem CID 84696097) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole
PubChem CID84696097
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole
SMILESCCc1nc2ccc(C3CCCN3)cc2s1
InChIInChI=1S/C13H16N2S/c1-2-13-15-11-6-5-9(8-12(11)16-13)10-4-3-7-14-10/h5-6,8,10,14H,2-4,7H2,1H3
InChIKeyGTTIKCKEHOWFFU-UHFFFAOYSA-N
XLogP3.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole?
The IUPAC name of 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole (CID 84696097) is 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole.
What is the SMILES notation for 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole?
The canonical SMILES for 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole is CCc1nc2ccc(C3CCCN3)cc2s1.
What is the InChIKey of 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole?
The InChIKey is GTTIKCKEHOWFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-2-13-15-11-6-5-9(8-12(11)16-13)10-4-3-7-14-10/h5-6,8,10,14H,2-4,7H2,1H3.
What are the key properties of 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole?
2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-pyrrolidin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 84696097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).