methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

C39H34N4O5S — CID 99709477

About methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate

methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (PubChem CID 99709477) has the molecular formula C39H34N4O5S and a molecular weight of 670.79 g/mol. Its IUPAC name is methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• PubChem CID: 99709477
• Molecular Formula: C39H34N4O5S
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.22
• IUPAC Name: methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1
• InChI: InChI=1S/C39H34N4O5S/c1-47-33-16-10-9-15-32(33)43-37(45)34(25-27-17-19-30(20-18-27)39(46)48-2)49-38(43)31(26-40)36(44)42-23-21-41(22-24-42)35(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-20,25,35H,21-24H2,1-2H3/b34-25+,38-31+
• InChIKey: NXTITEWZLCTTEV-ZWCQYSEHSA-N
• XLogP: 4.13
• TPSA: 104.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate (CID 99709477) is methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)n(-c3ccccc3OC)c2=O)cc1.

What is the InChIKey of methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

The InChIKey is NXTITEWZLCTTEV-ZWCQYSEHSA-N. The full InChI is InChI=1S/C39H34N4O5S/c1-47-33-16-10-9-15-32(33)43-37(45)34(25-27-17-19-30(20-18-27)39(46)48-2)49-38(43)31(26-40)36(44)42-23-21-41(22-24-42)35(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-20,25,35H,21-24H2,1-2H3/b34-25+,38-31+.

What are the key properties of methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate?

methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate has a molecular weight of 670.79 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[(2E)-2-[2-(4-benzhydrylpiperazin-1-yl)-1-cyano-2-oxoethylidene]-3-(2-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate is sourced from PubChem (CID 99709477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).