ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate

C30H36N6O6S — CID 135493144

About ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate

ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate (PubChem CID 135493144) has the molecular formula C30H36N6O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate
• PubChem CID: 135493144
• Molecular Formula: C30H36N6O6S
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.24
• IUPAC Name: ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate
• SMILES: CCOC(=O)CC/N=C1/NC(=O)/C(=C\c2ccc(N3CCC(NCC(O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1
• InChI: InChI=1S/C30H36N6O6S/c1-2-41-26(38)10-13-31-30-35-28(39)25(43-30)16-19-6-8-21(9-7-19)36-14-11-20(12-15-36)32-17-22(37)18-42-24-5-3-4-23-27(24)34-29(40)33-23/h3-9,16,20,22,32,37H,2,10-15,17-18H2,1H3,(H,31,35,39)(H2,33,34,40)/b25-16+
• InChIKey: SXJJLVOKTIVKFW-PCLIKHOPSA-N
• XLogP: 2.37
• TPSA: 161.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate?

The IUPAC name of ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate (CID 135493144) is ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate.

What is the SMILES notation for ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate?

The canonical SMILES for ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate is CCOC(=O)CC/N=C1/NC(=O)/C(=C\c2ccc(N3CCC(NCC(O)COc4cccc5[nH]c(=O)[nH]c45)CC3)cc2)S1.

What is the InChIKey of ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate?

The InChIKey is SXJJLVOKTIVKFW-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H36N6O6S/c1-2-41-26(38)10-13-31-30-35-28(39)25(43-30)16-19-6-8-21(9-7-19)36-14-11-20(12-15-36)32-17-22(37)18-42-24-5-3-4-23-27(24)34-29(40)33-23/h3-9,16,20,22,32,37H,2,10-15,17-18H2,1H3,(H,31,35,39)(H2,33,34,40)/b25-16+.

What are the key properties of ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate?

ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate has a molecular weight of 608.72 g/mol, XLogP of 2.37, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(5E)-5-[[4-[4-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]propanoate is sourced from PubChem (CID 135493144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).