ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate

C23H26N2O4S — CID 93125306

About ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate

ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate (PubChem CID 93125306) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
• PubChem CID: 93125306
• Molecular Formula: C23H26N2O4S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.16
• IUPAC Name: ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C23H26N2O4S/c1-4-29-22(28)11-10-20(26)24-18-7-5-6-17(13-18)23-25(21(27)14-30-23)19-9-8-15(2)16(3)12-19/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H,24,26)/t23-/m0/s1
• InChIKey: YXRCHWZTSZQDFU-QHCPKHFHSA-N
• XLogP: 4.36
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?

The IUPAC name of ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate (CID 93125306) is ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate.

What is the SMILES notation for ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?

The canonical SMILES for ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C)c(C)c2)c1.

What is the InChIKey of ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?

The InChIKey is YXRCHWZTSZQDFU-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-4-29-22(28)11-10-20(26)24-18-7-5-6-17(13-18)23-25(21(27)14-30-23)19-9-8-15(2)16(3)12-19/h5-9,12-13,23H,4,10-11,14H2,1-3H3,(H,24,26)/t23-/m0/s1.

What are the key properties of ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate?

ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate has a molecular weight of 426.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 93125306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).