1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione

C21H22N2O6S2 — CID 122345796

IUPAC1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1OC
InChIInChI=1S/C21H22N2O6S2/c1-28-17-8-3-14(13-18(17)29-2)21-22(11-12-30-21)31(26,27)16-6-4-15(5-7-16)23-19(24)9-10-20(23)25/h3-8,13,21H,9-12H2,1-2H3
InChIKeyXXSJXSVBSROQCN-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.79
Rot. Bonds6

About 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione

1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 122345796) has the molecular formula C21H22N2O6S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID122345796
Molecular FormulaC21H22N2O6S2
Molecular Weight462.55 g/mol
Exact Mass462.09
IUPAC Name1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione
SMILESCOc1ccc(C2SCCN2S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1OC
InChIInChI=1S/C21H22N2O6S2/c1-28-17-8-3-14(13-18(17)29-2)21-22(11-12-30-21)31(26,27)16-6-4-15(5-7-16)23-19(24)9-10-20(23)25/h3-8,13,21H,9-12H2,1-2H3
InChIKeyXXSJXSVBSROQCN-UHFFFAOYSA-N
XLogP2.79
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111409
2-(3,4-dimethoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122345675
(2S)-2-(3,4-dimethoxyphenyl)-3-naphthalen-2-ylsulfonyl-1,3-thiazolidine
CID 1111413
5-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-2-methoxybenzamide
CID 122345792
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 1111374
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-iodophenyl)sulfonyl-1,3-thiazolidine
CID 98128921
(2S)-3-(4-bromophenyl)sulfonyl-2-(4-methoxy-3-nitrophenyl)-1,3-thiazolidine
CID 1125781
6-[[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 122329994
(2R)-2-(3-bromo-4-methoxyphenyl)-3-(4-ethoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1254845
2-(3-bromo-4-methoxyphenyl)-3-(4-phenoxyphenyl)sulfonyl-1,3-thiazolidine
CID 122329866
(2S)-2-(3-bromo-4-methoxyphenyl)-3-(4-butoxyphenyl)sulfonyl-1,3-thiazolidine
CID 40837370
(2R)-2-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1143496

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione (CID 122345796) is 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione is COc1ccc(C2SCCN2S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1OC.
What is the InChIKey of 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is XXSJXSVBSROQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6S2/c1-28-17-8-3-14(13-18(17)29-2)21-22(11-12-30-21)31(26,27)16-6-4-15(5-7-16)23-19(24)9-10-20(23)25/h3-8,13,21H,9-12H2,1-2H3.
What are the key properties of 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 462.55 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 122345796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).