3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one

C14H19N3OS — CID 120839548

IUPAC3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
SMILESCN(Cc1ccc2c(c1)sc(=O)n2C)C1CCNC1
InChIInChI=1S/C14H19N3OS/c1-16(11-5-6-15-8-11)9-10-3-4-12-13(7-10)19-14(18)17(12)2/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyDKKWIWQNXPNATF-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.39
Rot. Bonds3

About 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one

3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one (PubChem CID 120839548) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
PubChem CID120839548
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one
SMILESCN(Cc1ccc2c(c1)sc(=O)n2C)C1CCNC1
InChIInChI=1S/C14H19N3OS/c1-16(11-5-6-15-8-11)9-10-3-4-12-13(7-10)19-14(18)17(12)2/h3-4,7,11,15H,5-6,8-9H2,1-2H3
InChIKeyDKKWIWQNXPNATF-UHFFFAOYSA-N
XLogP1.39
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one (CID 120839548) is 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one is CN(Cc1ccc2c(c1)sc(=O)n2C)C1CCNC1.
What is the InChIKey of 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one?
The InChIKey is DKKWIWQNXPNATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-16(11-5-6-15-8-11)9-10-3-4-12-13(7-10)19-14(18)17(12)2/h3-4,7,11,15H,5-6,8-9H2,1-2H3.
What are the key properties of 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one?
3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one has a molecular weight of 277.39 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[methyl(pyrrolidin-3-yl)amino]methyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 120839548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).