1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

C123H111ClN14O21S8 — CID 161138571

About 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride

1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (PubChem CID 161138571) has the molecular formula C123H111ClN14O21S8 and a molecular weight of 2413.31 g/mol. Its IUPAC name is 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
• PubChem CID: 161138571
• Molecular Formula: C123H111ClN14O21S8
• Molecular Weight: 2413.31 g/mol
• Exact Mass: 2410.55
• IUPAC Name: 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride
• SMILES: CC(C)N1C(=O)S/C(=C\c2cc3ccc(SC4=Nc5ccccc5C4)cc3o2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(OC3=Nc4ccccc4C3)cc2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Cc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)o2)C1=O.Cl.NCCCn1c(Sc2ccc(C(=O)Cc3ccccc3)o2)nc2ccccc21.O=C1CSC(=O)N1Cc1ccc(SC2=Nc3ccccc3C2)o1
• InChI: InChI=1S/C41H41N5O10S2.C23H18N2O3S2.C22H21N3O2S.C21H18N2O3S.C16H12N2O3S2.ClH/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;1-13(2)25-22(26)20(30-23(25)27)11-16-9-15-7-8-17(12-19(15)28-16)29-21-10-14-5-3-4-6-18(14)24-21;23-13-6-14-25-18-10-5-4-9-17(18)24-22(25)28-21-12-11-20(27-21)19(26)15-16-7-2-1-3-8-16;1-13(2)23-20(24)18(27-21(23)25)11-14-7-9-16(10-8-14)26-19-12-15-5-3-4-6-17(15)22-19;19-14-9-22-16(20)18(14)8-11-5-6-15(21-11)23-13-7-10-3-1-2-4-12(10)17-13;/h3-9,11,13,20,24,33H,10,12,14-19,21-23H2,1-2H3,(H,42,50);3-9,11-13H,10H2,1-2H3;1-5,7-12H,6,13-15,23H2;3-11,13H,12H2,1-2H3;1-6H,7-9H2;1H/b35-20-;20-11-;;18-11-
• InChIKey: BOVSUCJBSHBLSW-FKKRWCGFSA-N
• XLogP: 24.72
• TPSA: 446.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2413.31
LogP ≤ 5	24.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

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 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?

The IUPAC name of 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride (CID 161138571) is 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride.

What is the SMILES notation for 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?

The canonical SMILES for 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is CC(C)N1C(=O)S/C(=C\c2cc3ccc(SC4=Nc5ccccc5C4)cc3o2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(OC3=Nc4ccccc4C3)cc2)C1=O.CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CC(=O)NCCOCCOCC(=O)Cc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)o2)C1=O.Cl.NCCCn1c(Sc2ccc(C(=O)Cc3ccccc3)o2)nc2ccccc21.O=C1CSC(=O)N1Cc1ccc(SC2=Nc3ccccc3C2)o1.

What is the InChIKey of 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?

The InChIKey is BOVSUCJBSHBLSW-FKKRWCGFSA-N. The full InChI is InChI=1S/C41H41N5O10S2.C23H18N2O3S2.C22H21N3O2S.C21H18N2O3S.C16H12N2O3S2.ClH/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;1-13(2)25-22(26)20(30-23(25)27)11-16-9-15-7-8-17(12-19(15)28-16)29-21-10-14-5-3-4-6-18(14)24-21;23-13-6-14-25-18-10-5-4-9-17(18)24-22(25)28-21-12-11-20(27-21)19(26)15-16-7-2-1-3-8-16;1-13(2)23-20(24)18(27-21(23)25)11-14-7-9-16(10-8-14)26-19-12-15-5-3-4-6-17(15)22-19;19-14-9-22-16(20)18(14)8-11-5-6-15(21-11)23-13-7-10-3-1-2-4-12(10)17-13;/h3-9,11,13,20,24,33H,10,12,14-19,21-23H2,1-2H3,(H,42,50);3-9,11-13H,10H2,1-2H3;1-5,7-12H,6,13-15,23H2;3-11,13H,12H2,1-2H3;1-6H,7-9H2;1H/b35-20-;20-11-;;18-11-;;.

What are the key properties of 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride?

1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride has a molecular weight of 2413.31 g/mol, XLogP of 24.72, 34 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[1-(3-aminopropyl)benzimidazol-2-yl]sulfanylfuran-2-yl]-2-phenylethanone;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;(5Z)-5-[[4-(3H-indol-2-yloxy)phenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;(5Z)-5-[[6-(3H-indol-2-ylsulfanyl)-1-benzofuran-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione;3-[[5-(3H-indol-2-ylsulfanyl)furan-2-yl]methyl]-1,3-thiazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 161138571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).