4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile

C19H20N2O5S2 — CID 122330940

IUPAC4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
SMILESCOc1cc(OC)c(C2SCCN2S(=O)(=O)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H20N2O5S2/c1-24-16-11-18(26-3)17(25-2)10-15(16)19-21(8-9-27-19)28(22,23)14-6-4-13(12-20)5-7-14/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeySTQALXHEWJROFZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.02
Rot. Bonds6

About 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile

4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile (PubChem CID 122330940) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
PubChem CID122330940
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC Name4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile
SMILESCOc1cc(OC)c(C2SCCN2S(=O)(=O)c2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C19H20N2O5S2/c1-24-16-11-18(26-3)17(25-2)10-15(16)19-21(8-9-27-19)28(22,23)14-6-4-13(12-20)5-7-14/h4-7,10-11,19H,8-9H2,1-3H3
InChIKeySTQALXHEWJROFZ-UHFFFAOYSA-N
XLogP3.02
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile with MolForge

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Related Compounds

(2S)-3-(4-bromophenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 1279279
3-(4-iodophenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 23800416
3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 122330885
(2R)-2-(2,5-dimethoxyphenyl)-3-(4-methoxyphenyl)sulfonyl-1,3-thiazolidine
CID 1143496
4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]-1,2-oxazole
CID 122330921
(2S)-2-(5-bromo-2-methoxyphenyl)-3-(4-bromophenyl)sulfonyl-1,3-thiazolidine
CID 40837331
2-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3144172
2-(5-bromo-2-methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1,3-thiazolidine
CID 3785998
(2R)-3-(4-chlorophenyl)sulfonyl-2-(2,5-dimethoxyphenyl)-1,3-thiazolidine
CID 1143484
3-(4-fluoro-2-methylphenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 122330920
3-(5-chloro-2-methylphenyl)sulfonyl-2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine
CID 122330878
2-(5-bromo-2-methoxyphenyl)-3-(4-chlorophenyl)sulfonyl-1,3-thiazolidine
CID 3123287

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile (CID 122330940) is 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile is COc1cc(OC)c(C2SCCN2S(=O)(=O)c2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
The InChIKey is STQALXHEWJROFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-24-16-11-18(26-3)17(25-2)10-15(16)19-21(8-9-27-19)28(22,23)14-6-4-13(12-20)5-7-14/h4-7,10-11,19H,8-9H2,1-3H3.
What are the key properties of 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile?
4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile has a molecular weight of 420.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 122330940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).