(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide

C64H61N7O11S4 — CID 161038676

IUPAC(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
SMILESC#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCCC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.CCCOCCOCCNC(=O)Cn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21
InChIInChI=1S/C37H29N3O5S2.C27H32N4O6S2/c1-2-3-22-40-35(43)32(46-37(40)44)24-28-20-21-33(45-28)47-36-38-29-13-7-8-14-30(29)39(36)23-10-9-15-31(41)25-16-18-27(19-17-25)34(42)26-11-5-4-6-12-26;1-4-12-35-14-15-36-13-11-28-23(32)17-30-21-8-6-5-7-20(21)29-26(30)39-24-10-9-19(37-24)16-22-25(33)31(18(2)3)27(34)38-22/h1,4-8,11-14,16-21,24H,3,9-10,15,22-23H2;5-10,16,18H,4,11-15,17H2,1-3H3,(H,28,32)/b32-24-;22-16-
InChIKeyUAPCKTYSUMXUSM-HWTXMGMASA-N
MW1232.50 g/mol
LogP12.91
Rot. Bonds27

About (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide

(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (PubChem CID 161038676) has the molecular formula C64H61N7O11S4 and a molecular weight of 1232.50 g/mol. Its IUPAC name is (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.

Molecular Properties

Compound Name(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
PubChem CID161038676
Molecular FormulaC64H61N7O11S4
Molecular Weight1232.50 g/mol
Exact Mass1231.33
IUPAC Name(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
SMILESC#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCCC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.CCCOCCOCCNC(=O)Cn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21
InChIInChI=1S/C37H29N3O5S2.C27H32N4O6S2/c1-2-3-22-40-35(43)32(46-37(40)44)24-28-20-21-33(45-28)47-36-38-29-13-7-8-14-30(29)39(36)23-10-9-15-31(41)25-16-18-27(19-17-25)34(42)26-11-5-4-6-12-26;1-4-12-35-14-15-36-13-11-28-23(32)17-30-21-8-6-5-7-20(21)29-26(30)39-24-10-9-19(37-24)16-22-25(33)31(18(2)3)27(34)38-22/h1,4-8,11-14,16-21,24H,3,9-10,15,22-23H2;5-10,16,18H,4,11-15,17H2,1-3H3,(H,28,32)/b32-24-;22-16-
InChIKeyUAPCKTYSUMXUSM-HWTXMGMASA-N
XLogP12.91
TPSA218.38 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.50
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide with MolForge

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Related Compounds

4-benzoyl-N-[3-[2-[5-[(Z)-(3-but-3-ynyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide
CID 121395548
N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]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 121406489
N-[2-[2-(2-aminoethoxy)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 121395602
N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide
CID 121406168
2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide
CID 121406170
(Z)-tert-butyl (2-(2-(2-(2-(2-((5-((3-isopropyl-2,4-dioxothiazolidin-5-ylidene)methyl)furan-2-yl)thio)-1H-benzo[d]imidazol-1-yl)acetamido)ethoxy)ethoxy)ethyl)carbamate
CID 131748242
N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
CID 135351936
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-[5-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
CID 140722687
N-[2-[[2-[5-[(Z)-[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanyl-3H-benzimidazol-5-yl]methyl]-6-methylphenyl]-2-[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 145098785
(5Z)-5-[[5-[[6-[[(5Z)-5-[[5-(1H-benzimidazol-2-ylsulfanyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1H-benzimidazol-2-yl]sulfanyl]furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 145098801
4-benzoyl-N-[3-[2-[5-[(Z)-[3-(3-methylbut-3-enyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]benzamide;methane;molecular hydrogen
CID 145098820
N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-2-oxoethoxy]ethoxy]ethyl]-2-[2-[5-[(Z)-(3-oxo-2-propan-2-yl-7-oxa-4-thia-2-azabicyclo[4.1.0]heptan-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]acetamide
CID 145098833

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The IUPAC name of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide (CID 161038676) is (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide.
What is the SMILES notation for (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The canonical SMILES for (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is C#CCCN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCCC(=O)c3ccc(C(=O)c4ccccc4)cc3)o2)C1=O.CCCOCCOCCNC(=O)Cn1c(Sc2ccc(/C=C3\SC(=O)N(C(C)C)C3=O)o2)nc2ccccc21.
What is the InChIKey of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
The InChIKey is UAPCKTYSUMXUSM-HWTXMGMASA-N. The full InChI is InChI=1S/C37H29N3O5S2.C27H32N4O6S2/c1-2-3-22-40-35(43)32(46-37(40)44)24-28-20-21-33(45-28)47-36-38-29-13-7-8-14-30(29)39(36)23-10-9-15-31(41)25-16-18-27(19-17-25)34(42)26-11-5-4-6-12-26;1-4-12-35-14-15-36-13-11-28-23(32)17-30-21-8-6-5-7-20(21)29-26(30)39-24-10-9-19(37-24)16-22-25(33)31(18(2)3)27(34)38-22/h1,4-8,11-14,16-21,24H,3,9-10,15,22-23H2;5-10,16,18H,4,11-15,17H2,1-3H3,(H,28,32)/b32-24-;22-16-.
What are the key properties of (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide?
(5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide has a molecular weight of 1232.50 g/mol, XLogP of 12.91, 27 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-[1-[5-(4-benzoylphenyl)-5-oxopentyl]benzimidazol-2-yl]sulfanylfuran-2-yl]methylidene]-3-but-3-ynyl-1,3-thiazolidine-2,4-dione;2-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]-N-[2-(2-propoxyethoxy)ethyl]acetamide is sourced from PubChem (CID 161038676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).