2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone

C14H16N2OS — CID 116580546

IUPAC2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
SMILESCC1(C(=O)Cc2nc3ccccc3s2)CCCN1
InChIInChI=1S/C14H16N2OS/c1-14(7-4-8-15-14)12(17)9-13-16-10-5-2-3-6-11(10)18-13/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyGTHRJRGQGBUKTL-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.55
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone

2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone (PubChem CID 116580546) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
PubChem CID116580546
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
SMILESCC1(C(=O)Cc2nc3ccccc3s2)CCCN1
InChIInChI=1S/C14H16N2OS/c1-14(7-4-8-15-14)12(17)9-13-16-10-5-2-3-6-11(10)18-13/h2-3,5-6,15H,4,7-9H2,1H3
InChIKeyGTHRJRGQGBUKTL-UHFFFAOYSA-N
XLogP2.55
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569488
2-(1,3-benzothiazol-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568641
2-(1,3-benzothiazol-2-yl)-1-(1-methoxycyclopentyl)ethanone
CID 104610095
2-(1,3-benzothiazol-2-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749606
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351
4-(1,3-benzothiazol-2-ylmethyl)azepan-4-ol
CID 103982930
2-[(2-cyclopropylazepan-2-yl)methyl]-1,3-benzothiazole
CID 79826728
2-(1,3-benzothiazol-2-yl)-1-(4-ethylphenyl)ethanone
CID 28934966
1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
2-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 79826120

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone (CID 116580546) is 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone is CC1(C(=O)Cc2nc3ccccc3s2)CCCN1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
The InChIKey is GTHRJRGQGBUKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-14(7-4-8-15-14)12(17)9-13-16-10-5-2-3-6-11(10)18-13/h2-3,5-6,15H,4,7-9H2,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone?
2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone has a molecular weight of 260.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone is sourced from PubChem (CID 116580546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).