benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate

C22H24N2O6S — CID 3321472

IUPACbenzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESCOc1ccc(C2SCC(=O)N2CC(=O)NCC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C22H24N2O6S/c1-28-17-9-8-16(10-18(17)29-2)22-24(20(26)14-31-22)12-19(25)23-11-21(27)30-13-15-6-4-3-5-7-15/h3-10,22H,11-14H2,1-2H3,(H,23,25)
InChIKeyMNRPQQJQTOONTG-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.14
Rot. Bonds9

About benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate

benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate (PubChem CID 3321472) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
PubChem CID3321472
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Namebenzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESCOc1ccc(C2SCC(=O)N2CC(=O)NCC(=O)OCc2ccccc2)cc1OC
InChIInChI=1S/C22H24N2O6S/c1-28-17-9-8-16(10-18(17)29-2)22-24(20(26)14-31-22)12-19(25)23-11-21(27)30-13-15-6-4-3-5-7-15/h3-10,22H,11-14H2,1-2H3,(H,23,25)
InChIKeyMNRPQQJQTOONTG-UHFFFAOYSA-N
XLogP2.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate (CID 3321472) is benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate is COc1ccc(C2SCC(=O)N2CC(=O)NCC(=O)OCc2ccccc2)cc1OC.
What is the InChIKey of benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The InChIKey is MNRPQQJQTOONTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-28-17-9-8-16(10-18(17)29-2)22-24(20(26)14-31-22)12-19(25)23-11-21(27)30-13-15-6-4-3-5-7-15/h3-10,22H,11-14H2,1-2H3,(H,23,25).
What are the key properties of benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate has a molecular weight of 444.51 g/mol, XLogP of 2.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 3321472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).