1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone

C20H20N2O3S — CID 40875998

IUPAC1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H20N2O3S/c1-24-16-9-3-4-10-17(16)25-13-19(23)22-12-6-8-15(22)20-21-14-7-2-5-11-18(14)26-20/h2-5,7,9-11,15H,6,8,12-13H2,1H3/t15-/m1/s1
InChIKeyIUKZCYMMYAHCIH-OAHLLOKOSA-N
MW368.46 g/mol
LogP4.05
Rot. Bonds5

About 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 40875998) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID40875998
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H20N2O3S/c1-24-16-9-3-4-10-17(16)25-13-19(23)22-12-6-8-15(22)20-21-14-7-2-5-11-18(14)26-20/h2-5,7,9-11,15H,6,8,12-13H2,1H3/t15-/m1/s1
InChIKeyIUKZCYMMYAHCIH-OAHLLOKOSA-N
XLogP4.05
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 55595656
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-[1-(2-methoxyethyl)indol-4-yl]oxyethanone
CID 126418747
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
4-[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 9204142
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 25482819
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119829476
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 40875998) is 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is IUKZCYMMYAHCIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-24-16-9-3-4-10-17(16)25-13-19(23)22-12-6-8-15(22)20-21-14-7-2-5-11-18(14)26-20/h2-5,7,9-11,15H,6,8,12-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 368.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 40875998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).