5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione
C90H73N17O16S2 — CID 158143561
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc4ncsc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc4[nH]cnc4nc3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccccc3C(C)C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3nc4ccccc4s3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H23N3O4.C22H18N6O4.2C22H16N4O4S/c1-15(2)19-7-5-4-6-16(19)10-11-24(22(29)25-23(30)26-24)14-27-13-17-8-9-18(31-3)12-20(17)21(27)28;1-12-13(7-17-18(25-12)24-11-23-17)5-6-22(20(30)26-21(31)27-22)10-28-9-14-3-4-15(32-2)8-16(14)19(28)29;1-30-15-4-3-14-10-26(19(27)16(14)9-15)11-22(20(28)24-21(29)25-22)7-6-13-2-5-17-18(8-13)31-12-23-17;1-30-14-7-6-13-11-26(19(27)15(13)10-14)12-22(20(28)24-21(29)25-22)9-8-18-23-16-4-2-3-5-17(16)31-18/h4-9,12,15H,13-14H2,1-3H3,(H2,25,26,29,30);3-4,7-8,11H,9-10H2,1-2H3,(H,23,24,25)(H2,26,27,30,31);2-5,8-9,12H,10-11H2,1H3,(H2,24,25,28,29);2-7,10H,11-12H2,1H3,(H2,24,25,28,29)/t24-;22-;;22-/m01.0/s1
InChIKeyFUFWMRYCYWTYJK-DLTWQTTISA-N
MW1712.81 g/mol
LogP7.05
Rot. Bonds13
About 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione
5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 158143561) has the molecular formula C90H73N17O16S2 and a molecular weight of 1712.81 g/mol. Its IUPAC name is 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione |
|---|---|
| PubChem CID | 158143561 |
| Molecular Formula | C90H73N17O16S2 |
| Molecular Weight | 1712.81 g/mol |
| Exact Mass | 1711.49 |
| IUPAC Name | 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione |
| SMILES | COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc4ncsc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc4[nH]cnc4nc3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccccc3C(C)C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3nc4ccccc4s3)NC(=O)NC1=O)C2 |
| InChI | InChI=1S/C24H23N3O4.C22H18N6O4.2C22H16N4O4S/c1-15(2)19-7-5-4-6-16(19)10-11-24(22(29)25-23(30)26-24)14-27-13-17-8-9-18(31-3)12-20(17)21(27)28;1-12-13(7-17-18(25-12)24-11-23-17)5-6-22(20(30)26-21(31)27-22)10-28-9-14-3-4-15(32-2)8-16(14)19(28)29;1-30-15-4-3-14-10-26(19(27)16(14)9-15)11-22(20(28)24-21(29)25-22)7-6-13-2-5-17-18(8-13)31-12-23-17;1-30-14-7-6-13-11-26(19(27)15(13)10-14)12-22(20(28)24-21(29)25-22)9-8-18-23-16-4-2-3-5-17(16)31-18/h4-9,12,15H,13-14H2,1-3H3,(H2,25,26,29,30);3-4,7-8,11H,9-10H2,1-2H3,(H,23,24,25)(H2,26,27,30,31);2-5,8-9,12H,10-11H2,1H3,(H2,24,25,28,29);2-7,10H,11-12H2,1H3,(H2,24,25,28,29)/t24-;22-;;22-/m01.0/s1 |
| InChIKey | FUFWMRYCYWTYJK-DLTWQTTISA-N |
| XLogP | 7.05 |
| TPSA | 418.31 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 125 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1712.81 |
| LogP ≤ 5 | 7.05 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |
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 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione (CID 158143561) is 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(CC1(C#Cc3ccc4ncsc4c3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cc4[nH]cnc4nc3C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3ccccc3C(C)C)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(C#Cc3nc4ccccc4s3)NC(=O)NC1=O)C2.
What is the InChIKey of 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is FUFWMRYCYWTYJK-DLTWQTTISA-N. The full InChI is InChI=1S/C24H23N3O4.C22H18N6O4.2C22H16N4O4S/c1-15(2)19-7-5-4-6-16(19)10-11-24(22(29)25-23(30)26-24)14-27-13-17-8-9-18(31-3)12-20(17)21(27)28;1-12-13(7-17-18(25-12)24-11-23-17)5-6-22(20(30)26-21(31)27-22)10-28-9-14-3-4-15(32-2)8-16(14)19(28)29;1-30-15-4-3-14-10-26(19(27)16(14)9-15)11-22(20(28)24-21(29)25-22)7-6-13-2-5-17-18(8-13)31-12-23-17;1-30-14-7-6-13-11-26(19(27)15(13)10-14)12-22(20(28)24-21(29)25-22)9-8-18-23-16-4-2-3-5-17(16)31-18/h4-9,12,15H,13-14H2,1-3H3,(H2,25,26,29,30);3-4,7-8,11H,9-10H2,1-2H3,(H,23,24,25)(H2,26,27,30,31);2-5,8-9,12H,10-11H2,1H3,(H2,24,25,28,29);2-7,10H,11-12H2,1H3,(H2,24,25,28,29)/t24-;22-;;22-/m01.0/s1.
What are the key properties of 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 1712.81 g/mol, XLogP of 7.05, 13 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzothiazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[2-(1,3-benzothiazol-2-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-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 158143561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158143561 — identifiers, structure, computed properties (public domain)
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