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

C91H73FN18O16S3 — CID 158669097

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

(5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 158669097) has the molecular formula C91H73FN18O16S3 and a molecular weight of 1789.89 g/mol. Its IUPAC name is (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 158669097
• Molecular Formula: C91H73FN18O16S3
• Molecular Weight: 1789.89 g/mol
• Exact Mass: 1788.46
• IUPAC Name: (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C)cc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(NC5CC5)sc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4sc(N)nc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4nc(N)sc34)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H21N5O4S.C22H18FN3O4.2C22H17N5O4S/c1-34-17-6-3-15-12-30(21(31)18(15)11-17)13-25(22(32)28-23(33)29-25)9-8-14-2-7-19-20(10-14)35-24(27-19)26-16-4-5-16;1-13-3-4-14(18(23)9-13)7-8-22(20(28)24-21(29)25-22)12-26-11-15-5-6-16(30-2)10-17(15)19(26)27;1-31-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(30)26-22)7-6-12-2-5-17-16(8-12)24-20(23)32-17;1-31-14-6-5-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(30)26-22)8-7-12-3-2-4-16-17(12)32-20(23)24-16/h2-3,6-7,10-11,16H,4-5,12-13H2,1H3,(H,26,27)(H2,28,29,32,33);3-6,9-10H,11-12H2,1-2H3,(H2,24,25,28,29);2-5,8-9H,10-11H2,1H3,(H2,23,24)(H2,25,26,29,30);2-6,9H,10-11H2,1H3,(H2,23,24)(H2,25,26,29,30)/t25-;3*22-/m1111/s1
• InChIKey: IDSNILGXBYRMNL-SWXUYWDJSA-N
• XLogP: 7.14
• TPSA: 453.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.89
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 158669097) is (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

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

The canonical SMILES for (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(C)cc3F)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc(NC5CC5)sc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4sc(N)nc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc4nc(N)sc34)NC(=O)NC1=O)C2.

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

The InChIKey is IDSNILGXBYRMNL-SWXUYWDJSA-N. The full InChI is InChI=1S/C25H21N5O4S.C22H18FN3O4.2C22H17N5O4S/c1-34-17-6-3-15-12-30(21(31)18(15)11-17)13-25(22(32)28-23(33)29-25)9-8-14-2-7-19-20(10-14)35-24(27-19)26-16-4-5-16;1-13-3-4-14(18(23)9-13)7-8-22(20(28)24-21(29)25-22)12-26-11-15-5-6-16(30-2)10-17(15)19(26)27;1-31-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(30)26-22)7-6-12-2-5-17-16(8-12)24-20(23)32-17;1-31-14-6-5-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(30)26-22)8-7-12-3-2-4-16-17(12)32-20(23)24-16/h2-3,6-7,10-11,16H,4-5,12-13H2,1H3,(H,26,27)(H2,28,29,32,33);3-6,9-10H,11-12H2,1-2H3,(H2,24,25,28,29);2-5,8-9H,10-11H2,1H3,(H2,23,24)(H2,25,26,29,30);2-6,9H,10-11H2,1H3,(H2,23,24)(H2,25,26,29,30)/t25-;3*22-/m1111/s1.

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

(5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 1789.89 g/mol, XLogP of 7.14, 14 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2-amino-1,3-benzothiazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-amino-1,3-benzothiazol-7-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158669097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).