1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone

C26H24N2O3S — CID 25482819

IUPAC1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C26H24N2O3S/c29-25(28-16-6-10-23(28)26-27-22-9-4-5-11-24(22)32-26)18-31-21-14-12-20(13-15-21)30-17-19-7-2-1-3-8-19/h1-5,7-9,11-15,23H,6,10,16-18H2/t23-/m0/s1
InChIKeyIFEJGMDAOASLLD-QHCPKHFHSA-N
MW444.56 g/mol
LogP5.62
Rot. Bonds7

About 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone

1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone (PubChem CID 25482819) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
PubChem CID25482819
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
SMILESO=C(COc1ccc(OCc2ccccc2)cc1)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C26H24N2O3S/c29-25(28-16-6-10-23(28)26-27-22-9-4-5-11-24(22)32-26)18-31-21-14-12-20(13-15-21)30-17-19-7-2-1-3-8-19/h1-5,7-9,11-15,23H,6,10,16-18H2/t23-/m0/s1
InChIKeyIFEJGMDAOASLLD-QHCPKHFHSA-N
XLogP5.62
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 42904627
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 51143344
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-(2-fluorophenoxy)ethanone
CID 40815012
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
7-[2-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55415896
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
The IUPAC name of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone (CID 25482819) is 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone is O=C(COc1ccc(OCc2ccccc2)cc1)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
The InChIKey is IFEJGMDAOASLLD-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O3S/c29-25(28-16-6-10-23(28)26-27-22-9-4-5-11-24(22)32-26)18-31-21-14-12-20(13-15-21)30-17-19-7-2-1-3-8-19/h1-5,7-9,11-15,23H,6,10,16-18H2/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone?
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone has a molecular weight of 444.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone is sourced from PubChem (CID 25482819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).