methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate

C19H19NO3S — CID 4310845

IUPACmethyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C19H19NO3S/c1-23-19(22)16-9-7-15(8-10-16)18-20(17(21)13-24-18)12-11-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3
InChIKeyAXYCIQOKYWWQPX-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.29
Rot. Bonds5

About methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate

methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate (PubChem CID 4310845) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate
PubChem CID4310845
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Namemethyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C19H19NO3S/c1-23-19(22)16-9-7-15(8-10-16)18-20(17(21)13-24-18)12-11-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3
InChIKeyAXYCIQOKYWWQPX-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate (CID 4310845) is methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate is COC(=O)c1ccc(C2SCC(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate?
The InChIKey is AXYCIQOKYWWQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-23-19(22)16-9-7-15(8-10-16)18-20(17(21)13-24-18)12-11-14-5-3-2-4-6-14/h2-10,18H,11-13H2,1H3.
What are the key properties of methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate?
methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate has a molecular weight of 341.43 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoate is sourced from PubChem (CID 4310845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).