ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate

C39H34N4O9S2 — CID 71834549

About ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 71834549) has the molecular formula C39H34N4O9S2 and a molecular weight of 766.85 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 71834549
• Molecular Formula: C39H34N4O9S2
• Molecular Weight: 766.85 g/mol
• Exact Mass: 766.18
• IUPAC Name: ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2ccccc2C=NN2C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(C(=O)OCC)cc3)SC2=S)cc1
• InChI: InChI=1S/C39H34N4O9S2/c1-3-49-37(47)25-13-17-29(18-14-25)41-34(44)23-51-31-11-7-5-9-27(31)21-33-36(46)43(39(53)54-33)40-22-28-10-6-8-12-32(28)52-24-35(45)42-30-19-15-26(16-20-30)38(48)50-4-2/h5-22H,3-4,23-24H2,1-2H3,(H,41,44)(H,42,45)
• InChIKey: WTBOHDPHKHNUQT-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 161.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.85
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate (CID 71834549) is ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2ccccc2C=NN2C(=O)C(=Cc3ccccc3OCC(=O)Nc3ccc(C(=O)OCC)cc3)SC2=S)cc1.

What is the InChIKey of ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate?

The InChIKey is WTBOHDPHKHNUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O9S2/c1-3-49-37(47)25-13-17-29(18-14-25)41-34(44)23-51-31-11-7-5-9-27(31)21-33-36(46)43(39(53)54-33)40-22-28-10-6-8-12-32(28)52-24-35(45)42-30-19-15-26(16-20-30)38(48)50-4-2/h5-22H,3-4,23-24H2,1-2H3,(H,41,44)(H,42,45).

What are the key properties of ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 766.85 g/mol, XLogP of 6.31, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-[[3-[[2-[2-(4-ethoxycarbonylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 71834549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).