2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone

C23H24N2O5S2 — CID 41153157

IUPAC2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H24N2O5S2/c1-15(26)16-9-10-20(30-2)17(12-16)13-32(28,29)14-22(27)25-11-5-7-19(25)23-24-18-6-3-4-8-21(18)31-23/h3-4,6,8-10,12,19H,5,7,11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyRCBMBIPHKVRHCX-IBGZPJMESA-N
MW472.59 g/mol
LogP3.79
Rot. Bonds7

About 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone

2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 41153157) has the molecular formula C23H24N2O5S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID41153157
Molecular FormulaC23H24N2O5S2
Molecular Weight472.59 g/mol
Exact Mass472.11
IUPAC Name2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H24N2O5S2/c1-15(26)16-9-10-20(30-2)17(12-16)13-32(28,29)14-22(27)25-11-5-7-19(25)23-24-18-6-3-4-8-21(18)31-23/h3-4,6,8-10,12,19H,5,7,11,13-14H2,1-2H3/t19-/m0/s1
InChIKeyRCBMBIPHKVRHCX-IBGZPJMESA-N
XLogP3.79
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 40875998
4-acetyl-N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 26007424
2-(5-acetyl-2-methoxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 42932877
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 41367949
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-4-(4-methylsulfanylphenyl)butane-1,4-dione
CID 40987213
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-methylthiophen-2-yl)ethanone
CID 94662284
5-[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 31791927
N-[3-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-oxopropyl]benzamide
CID 51143327
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 17494075
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 55329208
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 55329187

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone (CID 41153157) is 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone is COc1ccc(C(C)=O)cc1CS(=O)(=O)CC(=O)N1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is RCBMBIPHKVRHCX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N2O5S2/c1-15(26)16-9-10-20(30-2)17(12-16)13-32(28,29)14-22(27)25-11-5-7-19(25)23-24-18-6-3-4-8-21(18)31-23/h3-4,6,8-10,12,19H,5,7,11,13-14H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone?
2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 472.59 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-methoxyphenyl)methylsulfonyl]-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 41153157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).