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

C22H24N2O5S — CID 42807132

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

ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate (PubChem CID 42807132) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
• PubChem CID: 42807132
• Molecular Formula: C22H24N2O5S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.14
• IUPAC Name: ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate
• SMILES: CCOC(=O)CCC(=O)Nc1ccc(C2SCC(=O)N2c2ccccc2OC)cc1
• InChI: InChI=1S/C22H24N2O5S/c1-3-29-21(27)13-12-19(25)23-16-10-8-15(9-11-16)22-24(20(26)14-30-22)17-6-4-5-7-18(17)28-2/h4-11,22H,3,12-14H2,1-2H3,(H,23,25)
• InChIKey: ZIQSROQHJSENDM-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate (CID 42807132) is ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate.

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

The canonical SMILES for ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(C2SCC(=O)N2c2ccccc2OC)cc1.

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

The InChIKey is ZIQSROQHJSENDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-29-21(27)13-12-19(25)23-16-10-8-15(9-11-16)22-24(20(26)14-30-22)17-6-4-5-7-18(17)28-2/h4-11,22H,3,12-14H2,1-2H3,(H,23,25).

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

ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate has a molecular weight of 428.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]anilino]-4-oxobutanoate is sourced from PubChem (CID 42807132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).