benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate

C21H23FN2O3S — CID 7287684

IUPACbenzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3S/c1-23(14-20(26)27-15-16-5-3-2-4-6-16)13-19(25)24-11-12-28-21(24)17-7-9-18(22)10-8-17/h2-10,21H,11-15H2,1H3/t21-/m1/s1
InChIKeyZAJKLDQQIISOCV-OAQYLSRUSA-N
MW402.49 g/mol
LogP3.07
Rot. Bonds7

About benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate

benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate (PubChem CID 7287684) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate
PubChem CID7287684
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Namebenzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3S/c1-23(14-20(26)27-15-16-5-3-2-4-6-16)13-19(25)24-11-12-28-21(24)17-7-9-18(22)10-8-17/h2-10,21H,11-15H2,1H3/t21-/m1/s1
InChIKeyZAJKLDQQIISOCV-OAQYLSRUSA-N
XLogP3.07
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate?
The IUPAC name of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate (CID 7287684) is benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate is CN(CC(=O)OCc1ccccc1)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate?
The InChIKey is ZAJKLDQQIISOCV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-23(14-20(26)27-15-16-5-3-2-4-6-16)13-19(25)24-11-12-28-21(24)17-7-9-18(22)10-8-17/h2-10,21H,11-15H2,1H3/t21-/m1/s1.
What are the key properties of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate?
benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate has a molecular weight of 402.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 7287684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).