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

C21H22N2O5S — CID 3850087

IUPACbenzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESCOc1cccc(C2SCC(=O)N2CC(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H22N2O5S/c1-27-17-9-5-8-16(10-17)21-23(19(25)14-29-21)12-18(24)22-11-20(26)28-13-15-6-3-2-4-7-15/h2-10,21H,11-14H2,1H3,(H,22,24)
InChIKeySOMDRNSTIDPMMP-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.13
Rot. Bonds8

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

benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate (PubChem CID 3850087) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
PubChem CID3850087
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namebenzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
SMILESCOc1cccc(C2SCC(=O)N2CC(=O)NCC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H22N2O5S/c1-27-17-9-5-8-16(10-17)21-23(19(25)14-29-21)12-18(24)22-11-20(26)28-13-15-6-3-2-4-7-15/h2-10,21H,11-14H2,1H3,(H,22,24)
InChIKeySOMDRNSTIDPMMP-UHFFFAOYSA-N
XLogP2.13
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[[2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 3835721
benzyl 2-[[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 3321472
benzyl 2-[[2-[2-(4-chlorophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 4987875
methyl 2-[[2-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)acetyl]amino]acetate
CID 23908643
2-(3-methoxyphenyl)-3-(2-pyridin-3-ylethyl)-1,3-thiazolidin-4-one
CID 3871494
2-[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-3-yl]acetamide
CID 87994774
ethyl 2-[[2-[2-(5-methylfuran-2-yl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate
CID 3867158
N-[(4-fluorophenyl)methyl]-2-[2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 42814453
benzyl 2-[[2-(3,6-dimethyl-2-oxopiperazin-1-yl)acetyl]amino]acetate
CID 91343931
3-[(2,3-difluorophenyl)methyl]-2-(3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 3840878
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]benzamide
CID 133244546
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate (CID 3850087) is benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate is COc1cccc(C2SCC(=O)N2CC(=O)NCC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
The InChIKey is SOMDRNSTIDPMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-17-9-5-8-16(10-17)21-23(19(25)14-29-21)12-18(24)22-11-20(26)28-13-15-6-3-2-4-7-15/h2-10,21H,11-14H2,1H3,(H,22,24).
What are the key properties of benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate?
benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate has a molecular weight of 414.48 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[2-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]acetyl]amino]acetate is sourced from PubChem (CID 3850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).