2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C21H22N2O6S — CID 27893674

IUPAC2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H22N2O6S/c1-28-14-9-10-18(29-2)16(12-14)17-7-5-11-22(17)20(24)13-23-21(25)15-6-3-4-8-19(15)30(23,26)27/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyXGTGBCHEKWLVEE-KRWDZBQOSA-N
MW430.48 g/mol
LogP2.21
Rot. Bonds5

About 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 27893674) has the molecular formula C21H22N2O6S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID27893674
Molecular FormulaC21H22N2O6S
Molecular Weight430.48 g/mol
Exact Mass430.12
IUPAC Name2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H22N2O6S/c1-28-14-9-10-18(29-2)16(12-14)17-7-5-11-22(17)20(24)13-23-21(25)15-6-3-4-8-19(15)30(23,26)27/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyXGTGBCHEKWLVEE-KRWDZBQOSA-N
XLogP2.21
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410542
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8754099
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
(4S)-3'-[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 41041216
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
2,3-dihydroindol-1-yl-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 112824456
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 27893674) is 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is XGTGBCHEKWLVEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O6S/c1-28-14-9-10-18(29-2)16(12-14)17-7-5-11-22(17)20(24)13-23-21(25)15-6-3-4-8-19(15)30(23,26)27/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 430.48 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 27893674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).