2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole

C13H16N2S — CID 84795648

IUPAC2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
SMILESCc1nc2ccc(CC3CCNC3)cc2s1
InChIInChI=1S/C13H16N2S/c1-9-15-12-3-2-10(7-13(12)16-9)6-11-4-5-14-8-11/h2-3,7,11,14H,4-6,8H2,1H3
InChIKeyPFBLRCRTFWVQFM-UHFFFAOYSA-N
MW232.35 g/mol
LogP2.76
Rot. Bonds2

About 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole

2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole (PubChem CID 84795648) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
PubChem CID84795648
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
SMILESCc1nc2ccc(CC3CCNC3)cc2s1
InChIInChI=1S/C13H16N2S/c1-9-15-12-3-2-10(7-13(12)16-9)6-11-4-5-14-8-11/h2-3,7,11,14H,4-6,8H2,1H3
InChIKeyPFBLRCRTFWVQFM-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(piperidin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 116994108
N-cyclopropyl-N-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine
CID 120842423
3-methyl-5-(pyrrolidin-3-ylmethyl)-2H-indazole
CID 84784140
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
2,6-dimethyl-4-(pyrrolidin-3-ylmethyl)pyridine
CID 135135099
5,6-dimethyl-2-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84632613
3-[(3,4-dichlorophenyl)methyl]pyrrolidine
CID 82158944
3-methyl-6-(piperidin-3-ylmethyl)quinoline
CID 116997414
4,5-dimethyl-2-[5-[[(3S)-pyrrolidin-3-yl]methyl]-2-pyridinyl]-1,3-thiazole
CID 125019372
2-methyl-6-(pyrazolidin-1-ylmethyl)-1,3-benzothiazole
CID 170326044
2-methyl-6-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-benzothiazole
CID 120845855
(3S)-1-[(2-methyl-1,3-benzothiazol-6-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120836368

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole (CID 84795648) is 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole is Cc1nc2ccc(CC3CCNC3)cc2s1.
What is the InChIKey of 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is PFBLRCRTFWVQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-9-15-12-3-2-10(7-13(12)16-9)6-11-4-5-14-8-11/h2-3,7,11,14H,4-6,8H2,1H3.
What are the key properties of 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole?
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 232.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 84795648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).