N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

C41H41N5O10S2 — CID 158814670

About N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide

N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (PubChem CID 158814670) has the molecular formula C41H41N5O10S2 and a molecular weight of 827.94 g/mol. Its IUPAC name is N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
• PubChem CID: 158814670
• Molecular Formula: C41H41N5O10S2
• Molecular Weight: 827.94 g/mol
• Exact Mass: 827.23
• IUPAC Name: N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
• SMILES: CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Cc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)o2)C1=O
• InChI: InChI=1S/C41H41N5O10S2/c1-24(2)46-39(52)35(57-41(46)53)20-28-11-13-37(56-28)58-40-43-31-8-3-4-9-32(31)45(40)22-36(50)42-14-15-54-16-17-55-23-27(48)18-25-6-5-7-29-30(25)21-44(38(29)51)33-12-10-26(47)19-34(33)49/h3-9,11,13,20,24,33H,10,12,14-19,21-23H2,1-2H3,(H,42,50)/b35-20-
• InChIKey: SOBWQTHIFZFTDC-OJYCWLPVSA-N
• XLogP: 4.83
• TPSA: 187.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.94
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The IUPAC name of N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide (CID 158814670) is N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The canonical SMILES for N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Cc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)o2)C1=O.

What is the InChIKey of N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

The InChIKey is SOBWQTHIFZFTDC-OJYCWLPVSA-N. The full InChI is InChI=1S/C41H41N5O10S2/c1-24(2)46-39(52)35(57-41(46)53)20-28-11-13-37(56-28)58-40-43-31-8-3-4-9-32(31)45(40)22-36(50)42-14-15-54-16-17-55-23-27(48)18-25-6-5-7-29-30(25)21-44(38(29)51)33-12-10-26(47)19-34(33)49/h3-9,11,13,20,24,33H,10,12,14-19,21-23H2,1-2H3,(H,42,50)/b35-20-.

What are the key properties of N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide?

N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide has a molecular weight of 827.94 g/mol, XLogP of 4.83, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]-2-oxopropoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide is sourced from PubChem (CID 158814670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).