(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione

C113H93N23O21S4 — CID 159776663

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 159776663) has the molecular formula C113H93N23O21S4 and a molecular weight of 2237.39 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 159776663
• Molecular Formula: C113H93N23O21S4
• Molecular Weight: 2237.39 g/mol
• Exact Mass: 2235.58
• IUPAC Name: (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione
• SMILES: CNc1nc2cc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)ccc2s1.CNc1nc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2s1.CNc1nc2cccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c2s1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(C)sc4c3)NC(=O)NC1=O)C2.COc1cncc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)c1
• InChI: InChI=1S/3C23H19N5O4S.C23H18N4O4S.C21H18N4O5/c1-24-22-25-17-9-13(3-6-18(17)33-22)7-8-23(20(30)26-21(31)27-23)12-28-11-14-4-5-15(32-2)10-16(14)19(28)29;1-24-22-25-17-6-3-13(9-18(17)33-22)7-8-23(20(30)26-21(31)27-23)12-28-11-14-4-5-15(32-2)10-16(14)19(28)29;1-24-22-25-17-5-3-4-13(18(17)33-22)8-9-23(20(30)26-21(31)27-23)12-28-11-14-6-7-15(32-2)10-16(14)19(28)29;1-13-24-18-6-3-14(9-19(18)32-13)7-8-23(21(29)25-22(30)26-23)12-27-11-15-4-5-16(31-2)10-17(15)20(27)28;1-29-15-4-3-14-11-25(18(26)17(14)8-15)12-21(19(27)23-20(28)24-21)6-5-13-7-16(30-2)10-22-9-13/h2*3-6,9-10H,11-12H2,1-2H3,(H,24,25)(H2,26,27,30,31);3-7,10H,11-12H2,1-2H3,(H,24,25)(H2,26,27,30,31);3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30);3-4,7-10H,11-12H2,1-2H3,(H2,23,24,27,28)/t4*23-;21-/m11111/s1
• InChIKey: NGVGNSVJJNCOJI-XUTNQSDRSA-N
• XLogP: 8.68
• TPSA: 548.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2237.39
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione (CID 159776663) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione is CNc1nc2cc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)ccc2s1.CNc1nc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2s1.CNc1nc2cccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)c2s1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(C)sc4c3)NC(=O)NC1=O)C2.COc1cncc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)c1.

What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is NGVGNSVJJNCOJI-XUTNQSDRSA-N. The full InChI is InChI=1S/3C23H19N5O4S.C23H18N4O4S.C21H18N4O5/c1-24-22-25-17-9-13(3-6-18(17)33-22)7-8-23(20(30)26-21(31)27-23)12-28-11-14-4-5-15(32-2)10-16(14)19(28)29;1-24-22-25-17-6-3-13(9-18(17)33-22)7-8-23(20(30)26-21(31)27-23)12-28-11-14-4-5-15(32-2)10-16(14)19(28)29;1-24-22-25-17-5-3-4-13(18(17)33-22)8-9-23(20(30)26-21(31)27-23)12-28-11-14-6-7-15(32-2)10-16(14)19(28)29;1-13-24-18-6-3-14(9-19(18)32-13)7-8-23(21(29)25-22(30)26-23)12-27-11-15-4-5-16(31-2)10-17(15)20(27)28;1-29-15-4-3-14-11-25(18(26)17(14)8-15)12-21(19(27)23-20(28)24-21)6-5-13-7-16(30-2)10-22-9-13/h2*3-6,9-10H,11-12H2,1-2H3,(H,24,25)(H2,26,27,30,31);3-7,10H,11-12H2,1-2H3,(H,24,25)(H2,26,27,30,31);3-6,9-10H,11-12H2,1-2H3,(H2,25,26,29,30);3-4,7-10H,11-12H2,1-2H3,(H2,23,24,27,28)/t4*23-;21-/m11111/s1.

What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 2237.39 g/mol, XLogP of 8.68, 19 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(5-methoxy-3-pyridinyl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-5-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-6-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[2-(methylamino)-1,3-benzothiazol-7-yl]ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methyl-1,3-benzothiazol-6-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 159776663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).