6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole

C14H17BrN2S — CID 106977824

IUPAC6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCCCC1(c2nc3ccc(Br)cc3s2)CCCN1
InChIInChI=1S/C14H17BrN2S/c1-2-6-14(7-3-8-16-14)13-17-11-5-4-10(15)9-12(11)18-13/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyGSXBPIMDXLPJRS-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.44
Rot. Bonds3

About 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole

6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole (PubChem CID 106977824) has the molecular formula C14H17BrN2S and a molecular weight of 325.27 g/mol. Its IUPAC name is 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole
PubChem CID106977824
Molecular FormulaC14H17BrN2S
Molecular Weight325.27 g/mol
Exact Mass324.03
IUPAC Name6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCCCC1(c2nc3ccc(Br)cc3s2)CCCN1
InChIInChI=1S/C14H17BrN2S/c1-2-6-14(7-3-8-16-14)13-17-11-5-4-10(15)9-12(11)18-13/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyGSXBPIMDXLPJRS-UHFFFAOYSA-N
XLogP4.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole?
The IUPAC name of 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole (CID 106977824) is 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole?
The canonical SMILES for 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole is CCCC1(c2nc3ccc(Br)cc3s2)CCCN1.
What is the InChIKey of 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole?
The InChIKey is GSXBPIMDXLPJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-2-6-14(7-3-8-16-14)13-17-11-5-4-10(15)9-12(11)18-13/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole?
6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole has a molecular weight of 325.27 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-propylpyrrolidin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 106977824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).