dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate

C28H26N2O6S — CID 21372555

IUPACdimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1
InChIInChI=1S/C28H26N2O6S/c1-35-27(33)21-12-13-22(28(34)36-2)23(16-21)29-25(32)19-8-10-20(11-9-19)26-30(24(31)17-37-26)15-14-18-6-4-3-5-7-18/h3-13,16,26H,14-15,17H2,1-2H3,(H,29,32)
InChIKeyUXCJKUMKGQIYBK-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.33
Rot. Bonds8

About dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 21372555) has the molecular formula C28H26N2O6S and a molecular weight of 518.59 g/mol. Its IUPAC name is dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate
PubChem CID21372555
Molecular FormulaC28H26N2O6S
Molecular Weight518.59 g/mol
Exact Mass518.15
IUPAC Namedimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1
InChIInChI=1S/C28H26N2O6S/c1-35-27(33)21-12-13-22(28(34)36-2)23(16-21)29-25(32)19-8-10-20(11-9-19)26-30(24(31)17-37-26)15-14-18-6-4-3-5-7-18/h3-13,16,26H,14-15,17H2,1-2H3,(H,29,32)
InChIKeyUXCJKUMKGQIYBK-UHFFFAOYSA-N
XLogP4.33
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate (CID 21372555) is dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(C3SCC(=O)N3CCc3ccccc3)cc2)c1.
What is the InChIKey of dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is UXCJKUMKGQIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6S/c1-35-27(33)21-12-13-22(28(34)36-2)23(16-21)29-25(32)19-8-10-20(11-9-19)26-30(24(31)17-37-26)15-14-18-6-4-3-5-7-18/h3-13,16,26H,14-15,17H2,1-2H3,(H,29,32).
What are the key properties of dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 518.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-yl]benzoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 21372555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).