(5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C92H57N17O20S9 — CID 159523236

About (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 159523236) has the molecular formula C92H57N17O20S9 and a molecular weight of 2009.17 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 159523236
• Molecular Formula: C92H57N17O20S9
• Molecular Weight: 2009.17 g/mol
• Exact Mass: 2007.15
• IUPAC Name: (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: O=C1CC(=S)N/C1=C/c1cnc(-c2ccc3c(c2)COC3=O)o1.O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)[nH]1.O=C1NC(=S)N/C1=C\c1cc(-c2ccc3c(c2)COC3=O)no1.O=C1NC(=S)N/C1=C\c1cnc(-c2ccc3c(c2)COC3=O)s1.O=C1NC(=S)N/C1=C\c1csc(-c2ccc3c(c2)COC3=O)n1.O=C1NC(=S)N/C1=C\c1nc(-c2ccc3c(c2)COC3=O)cs1
• InChI: InChI=1S/C16H11N3O3S.C16H10N2O4S.C15H9N3O4S.3C15H9N3O3S2/c20-14-13(18-16(23)19-14)6-10-2-4-12(17-10)8-1-3-11-9(5-8)7-22-15(11)21;19-13-5-14(23)18-12(13)4-10-6-17-15(22-10)8-1-2-11-9(3-8)7-21-16(11)20;19-13-12(16-15(23)17-13)5-9-4-11(18-22-9)7-1-2-10-8(3-7)6-21-14(10)20;19-12-11(17-15(22)18-12)4-9-5-16-13(23-9)7-1-2-10-8(3-7)6-21-14(10)20;19-12-11(17-15(22)18-12)4-9-6-23-13(16-9)7-1-2-10-8(3-7)5-21-14(10)20;19-13-10(17-15(22)18-13)4-12-16-11(6-23-12)7-1-2-9-8(3-7)5-21-14(9)20/h1-6,17H,7H2,(H2,18,19,20,23);1-4,6H,5,7H2,(H,18,23);1-5H,6H2,(H2,16,17,19,23);1-5H,6H2,(H2,17,18,19,22);2*1-4,6H,5H2,(H2,17,18,19,22)/b13-6+;12-4+;12-5-;2*11-4-;10-4-
• InChIKey: MCBMGKRBMWCYOT-ICVSJVHPSA-N
• XLogP: 10.77
• TPSA: 499.07 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2009.17
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 159523236) is (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is O=C1CC(=S)N/C1=C/c1cnc(-c2ccc3c(c2)COC3=O)o1.O=C1NC(=S)N/C1=C/c1ccc(-c2ccc3c(c2)COC3=O)[nH]1.O=C1NC(=S)N/C1=C\c1cc(-c2ccc3c(c2)COC3=O)no1.O=C1NC(=S)N/C1=C\c1cnc(-c2ccc3c(c2)COC3=O)s1.O=C1NC(=S)N/C1=C\c1csc(-c2ccc3c(c2)COC3=O)n1.O=C1NC(=S)N/C1=C\c1nc(-c2ccc3c(c2)COC3=O)cs1.

What is the InChIKey of (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MCBMGKRBMWCYOT-ICVSJVHPSA-N. The full InChI is InChI=1S/C16H11N3O3S.C16H10N2O4S.C15H9N3O4S.3C15H9N3O3S2/c20-14-13(18-16(23)19-14)6-10-2-4-12(17-10)8-1-3-11-9(5-8)7-22-15(11)21;19-13-5-14(23)18-12(13)4-10-6-17-15(22-10)8-1-2-11-9(3-8)7-21-16(11)20;19-13-12(16-15(23)17-13)5-9-4-11(18-22-9)7-1-2-10-8(3-7)6-21-14(10)20;19-12-11(17-15(22)18-12)4-9-5-16-13(23-9)7-1-2-10-8(3-7)6-21-14(10)20;19-12-11(17-15(22)18-12)4-9-6-23-13(16-9)7-1-2-10-8(3-7)5-21-14(10)20;19-13-10(17-15(22)18-13)4-12-16-11(6-23-12)7-1-2-9-8(3-7)5-21-14(9)20/h1-6,17H,7H2,(H2,18,19,20,23);1-4,6H,5,7H2,(H,18,23);1-5H,6H2,(H2,16,17,19,23);1-5H,6H2,(H2,17,18,19,22);2*1-4,6H,5H2,(H2,17,18,19,22)/b13-6+;12-4+;12-5-;2*11-4-;10-4-.

What are the key properties of (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 2009.17 g/mol, XLogP of 10.77, 12 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(1-oxo-3H-2-benzofuran-5-yl)-1,2-oxazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(2E)-2-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-oxazol-5-yl]methylidene]-5-sulfanylidenepyrrolidin-3-one;(5E)-5-[[5-(1-oxo-3H-2-benzofuran-5-yl)-1H-pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-4-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[2-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-5-yl]methylidene]-2-sulfanylideneimidazolidin-4-one;(5Z)-5-[[4-(1-oxo-3H-2-benzofuran-5-yl)-1,3-thiazol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 159523236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).