4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole

C13H16N2S — CID 79147062

IUPAC4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCc1cccc2sc(C3(C)CCCN3)nc12
InChIInChI=1S/C13H16N2S/c1-9-5-3-6-10-11(9)15-12(16-10)13(2)7-4-8-14-13/h3,5-6,14H,4,7-8H2,1-2H3
InChIKeyGVPGNIYUMSIUBL-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.20
Rot. Bonds1

About 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole

4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole (PubChem CID 79147062) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole
PubChem CID79147062
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole
SMILESCc1cccc2sc(C3(C)CCCN3)nc12
InChIInChI=1S/C13H16N2S/c1-9-5-3-6-10-11(9)15-12(16-10)13(2)7-4-8-14-13/h3,5-6,14H,4,7-8H2,1-2H3
InChIKeyGVPGNIYUMSIUBL-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The IUPAC name of 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole (CID 79147062) is 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The canonical SMILES for 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole is Cc1cccc2sc(C3(C)CCCN3)nc12.
What is the InChIKey of 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole?
The InChIKey is GVPGNIYUMSIUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-5-3-6-10-11(9)15-12(16-10)13(2)7-4-8-14-13/h3,5-6,14H,4,7-8H2,1-2H3.
What are the key properties of 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole?
4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpyrrolidin-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 79147062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).