(5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

C85H61ClF6N14O16S — CID 158845328

About (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 158845328) has the molecular formula C85H61ClF6N14O16S and a molecular weight of 1716.01 g/mol. Its IUPAC name is (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
• PubChem CID: 158845328
• Molecular Formula: C85H61ClF6N14O16S
• Molecular Weight: 1716.01 g/mol
• Exact Mass: 1714.37
• IUPAC Name: (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(F)cc(F)cc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(F)cccc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(N)sc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(F)c3Cl)NC(=O)NC1=O)C2
• InChI: InChI=1S/C22H17N5O4S.C21H15ClFN3O4.C21H14F3N3O4.C21H15F2N3O4/c1-31-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(30)26-22)7-6-12-2-5-16-17(8-12)32-20(23)24-16;1-30-14-6-5-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)8-7-12-3-2-4-16(23)17(12)22;1-31-13-3-2-11-9-27(18(28)15(11)8-13)10-21(19(29)25-20(30)26-21)5-4-14-16(23)6-12(22)7-17(14)24;1-30-13-6-5-12-10-26(18(27)15(12)9-13)11-21(19(28)24-20(29)25-21)8-7-14-16(22)3-2-4-17(14)23/h2-5,8-9H,10-11H2,1H3,(H2,23,24)(H2,25,26,29,30);2-6,9H,10-11H2,1H3,(H2,24,25,28,29);2-3,6-8H,9-10H2,1H3,(H2,25,26,29,30);2-6,9H,10-11H2,1H3,(H2,24,25,28,29)/t22-;3*21-/m1111/s1
• InChIKey: IYTIBVTXYDNQAV-DQNAOISSSA-N
• XLogP: 6.80
• TPSA: 389.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1716.01
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione (CID 158845328) is (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(F)cc(F)cc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3c(F)cccc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(N)sc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(F)c3Cl)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

The InChIKey is IYTIBVTXYDNQAV-DQNAOISSSA-N. The full InChI is InChI=1S/C22H17N5O4S.C21H15ClFN3O4.C21H14F3N3O4.C21H15F2N3O4/c1-31-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(30)26-22)7-6-12-2-5-16-17(8-12)32-20(23)24-16;1-30-14-6-5-13-10-26(18(27)15(13)9-14)11-21(19(28)24-20(29)25-21)8-7-12-3-2-4-16(23)17(12)22;1-31-13-3-2-11-9-27(18(28)15(11)8-13)10-21(19(29)25-20(30)26-21)5-4-14-16(23)6-12(22)7-17(14)24;1-30-13-6-5-12-10-26(18(27)15(12)9-13)11-21(19(28)24-20(29)25-21)8-7-14-16(22)3-2-4-17(14)23/h2-5,8-9H,10-11H2,1H3,(H2,23,24)(H2,25,26,29,30);2-6,9H,10-11H2,1H3,(H2,24,25,28,29);2-3,6-8H,9-10H2,1H3,(H2,25,26,29,30);2-6,9H,10-11H2,1H3,(H2,24,25,28,29)/t22-;3*21-/m1111/s1.

What are the key properties of (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione?

(5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1716.01 g/mol, XLogP of 6.80, 12 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2-amino-1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-chloro-3-fluorophenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2,6-difluorophenyl)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-(2,4,6-trifluorophenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158845328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).