3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile

C20H20N2O4S — CID 122330771

IUPAC3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile
SMILESCOc1cc(OC)c(C2SCCN2C(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-24-16-11-18(26-3)17(25-2)10-15(16)20-22(7-8-27-20)19(23)14-6-4-5-13(9-14)12-21/h4-6,9-11,20H,7-8H2,1-3H3
InChIKeyVYVZPDGOAQKSTR-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.47
Rot. Bonds5

About 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile

3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile (PubChem CID 122330771) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile
PubChem CID122330771
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile
SMILESCOc1cc(OC)c(C2SCCN2C(=O)c2cccc(C#N)c2)cc1OC
InChIInChI=1S/C20H20N2O4S/c1-24-16-11-18(26-3)17(25-2)10-15(16)20-22(7-8-27-20)19(23)14-6-4-5-13(9-14)12-21/h4-6,9-11,20H,7-8H2,1-3H3
InChIKeyVYVZPDGOAQKSTR-UHFFFAOYSA-N
XLogP3.47
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-dimethoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330579
[3-(trifluoromethyl)phenyl]-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330593
[(2R)-2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 7288628
(4-bromophenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330950
(4-butoxyphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330603
(4-ethylphenyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330609
(5-bromo-3-pyridinyl)-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 122330727
(3-bromophenyl)-[(2R)-2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7217585
(3-chlorophenyl)-[(2S)-2-(2,3-dimethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7398635
1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330557
2,2-dimethyl-1-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122330561
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(3-iodophenyl)methanone
CID 122345806

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile?
The IUPAC name of 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile (CID 122330771) is 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile.
What is the SMILES notation for 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile?
The canonical SMILES for 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile is COc1cc(OC)c(C2SCCN2C(=O)c2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile?
The InChIKey is VYVZPDGOAQKSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-24-16-11-18(26-3)17(25-2)10-15(16)20-22(7-8-27-20)19(23)14-6-4-5-13(9-14)12-21/h4-6,9-11,20H,7-8H2,1-3H3.
What are the key properties of 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile?
3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile has a molecular weight of 384.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4,5-trimethoxyphenyl)-1,3-thiazolidine-3-carbonyl]benzonitrile is sourced from PubChem (CID 122330771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).