3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one

C21H27N3OS — CID 57020999

IUPAC3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CC(CCN3CCCC3)C3(C)C=CC=N3)ccc21
InChIInChI=1S/C21H27N3OS/c1-21(9-5-10-22-21)17(8-13-24-11-3-4-12-24)14-16-6-7-18-19(15-16)26-20(25)23(18)2/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3
InChIKeyMSOGSISQSILUGS-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.64
Rot. Bonds6

About 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one

3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one (PubChem CID 57020999) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one
PubChem CID57020999
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CC(CCN3CCCC3)C3(C)C=CC=N3)ccc21
InChIInChI=1S/C21H27N3OS/c1-21(9-5-10-22-21)17(8-13-24-11-3-4-12-24)14-16-6-7-18-19(15-16)26-20(25)23(18)2/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3
InChIKeyMSOGSISQSILUGS-UHFFFAOYSA-N
XLogP3.64
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one (CID 57020999) is 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CC(CCN3CCCC3)C3(C)C=CC=N3)ccc21.
What is the InChIKey of 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one?
The InChIKey is MSOGSISQSILUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-21(9-5-10-22-21)17(8-13-24-11-3-4-12-24)14-16-6-7-18-19(15-16)26-20(25)23(18)2/h5-7,9-10,15,17H,3-4,8,11-14H2,1-2H3.
What are the key properties of 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one?
3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one has a molecular weight of 369.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[2-(2-methylpyrrol-2-yl)-4-pyrrolidin-1-ylbutyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 57020999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).