(5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate

C106H89N27O23S — CID 161223375

About (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate

(5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate (PubChem CID 161223375) has the molecular formula C106H89N27O23S and a molecular weight of 2141.11 g/mol. Its IUPAC name is (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate
• PubChem CID: 161223375
• Molecular Formula: C106H89N27O23S
• Molecular Weight: 2141.11 g/mol
• Exact Mass: 2139.63
• IUPAC Name: (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)o1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(C)n[nH]c3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(N)ccc4scnc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncnc4c3ncn4C(C)C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncnc4nc[nH]c34)NC(=O)NC1=O)C2
• InChI: InChI=1S/C23H21N7O4.C22H17N5O4S.C21H17N3O7.C20H15N7O4.C20H19N5O4/c1-13(2)30-12-26-18-17(24-11-25-19(18)30)6-7-23(21(32)27-22(33)28-23)10-29-9-14-4-5-15(34-3)8-16(14)20(29)31;1-31-13-3-2-12-9-27(19(28)15(12)8-13)10-22(20(29)25-21(30)26-22)7-6-14-16(23)4-5-17-18(14)24-11-32-17;1-29-14-4-3-12-10-24(17(25)15(12)9-14)11-21(19(27)22-20(28)23-21)8-7-13-5-6-16(31-13)18(26)30-2;1-31-12-3-2-11-7-27(17(28)13(11)6-12)8-20(18(29)25-19(30)26-20)5-4-14-15-16(23-9-21-14)24-10-22-15;1-11-15(12(2)24-23-11)6-7-20(18(27)21-19(28)22-20)10-25-9-13-4-5-14(29-3)8-16(13)17(25)26/h4-5,8,11-13H,9-10H2,1-3H3,(H2,27,28,32,33);2-5,8,11H,9-10,23H2,1H3,(H2,25,26,29,30);3-6,9H,10-11H2,1-2H3,(H2,22,23,27,28);2-3,6,9-10H,7-8H2,1H3,(H,21,22,23,24)(H2,25,26,29,30);4-5,8H,9-10H2,1-3H3,(H,23,24)(H2,21,22,27,28)/t23-;22-;21-;2*20-/m11111/s1
• InChIKey: UXUQHQNBFUVELU-ZQZOKCOLSA-N
• XLogP: 3.70
• TPSA: 643.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2141.11
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate?

The IUPAC name of (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate (CID 161223375) is (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate.

What is the SMILES notation for (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate?

The canonical SMILES for (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate is COC(=O)c1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)o1.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(C)n[nH]c3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(N)ccc4scnc34)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncnc4c3ncn4C(C)C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ncnc4nc[nH]c34)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate?

The InChIKey is UXUQHQNBFUVELU-ZQZOKCOLSA-N. The full InChI is InChI=1S/C23H21N7O4.C22H17N5O4S.C21H17N3O7.C20H15N7O4.C20H19N5O4/c1-13(2)30-12-26-18-17(24-11-25-19(18)30)6-7-23(21(32)27-22(33)28-23)10-29-9-14-4-5-15(34-3)8-16(14)20(29)31;1-31-13-3-2-12-9-27(19(28)15(12)8-13)10-22(20(29)25-21(30)26-22)7-6-14-16(23)4-5-17-18(14)24-11-32-17;1-29-14-4-3-12-10-24(17(25)15(12)9-14)11-21(19(27)22-20(28)23-21)8-7-13-5-6-16(31-13)18(26)30-2;1-31-12-3-2-11-7-27(17(28)13(11)6-12)8-20(18(29)25-19(30)26-20)5-4-14-15-16(23-9-21-14)24-10-22-15;1-11-15(12(2)24-23-11)6-7-20(18(27)21-19(28)22-20)10-25-9-13-4-5-14(29-3)8-16(13)17(25)26/h4-5,8,11-13H,9-10H2,1-3H3,(H2,27,28,32,33);2-5,8,11H,9-10,23H2,1H3,(H2,25,26,29,30);3-6,9H,10-11H2,1-2H3,(H2,22,23,27,28);2-3,6,9-10H,7-8H2,1H3,(H,21,22,23,24)(H2,25,26,29,30);4-5,8H,9-10H2,1-3H3,(H,23,24)(H2,21,22,27,28)/t23-;22-;21-;2*20-/m11111/s1.

What are the key properties of (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate?

(5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate has a molecular weight of 2141.11 g/mol, XLogP of 3.70, 17 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(5-amino-1,3-benzothiazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(9-propan-2-ylpurin-6-yl)ethynyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(7H-purin-6-yl)ethynyl]imidazolidine-2,4-dione;methyl 5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]furan-2-carboxylate is sourced from PubChem (CID 161223375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).