5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
C37H32N4O8S2 — CID 123651581
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
SMILESCCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1
InChIInChI=1S/C37H32N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,44-45H,2,15-16,19-21H2,1H3,(H,40,46)
InChIKeyKNJWMUWZPQLXFF-UHFFFAOYSA-N
MW724.82 g/mol
LogP5.18
Rot. Bonds15
About 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one (PubChem CID 123651581) has the molecular formula C37H32N4O8S2 and a molecular weight of 724.82 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one.
Molecular Properties
| Compound Name | 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one |
|---|---|
| PubChem CID | 123651581 |
| Molecular Formula | C37H32N4O8S2 |
| Molecular Weight | 724.82 g/mol |
| Exact Mass | 724.17 |
| IUPAC Name | 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one |
| SMILES | CCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1 |
| InChI | InChI=1S/C37H32N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,44-45H,2,15-16,19-21H2,1H3,(H,40,46) |
| InChIKey | KNJWMUWZPQLXFF-UHFFFAOYSA-N |
| XLogP | 5.18 |
| TPSA | 173.70 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 51 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 724.82 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one (CID 123651581) is 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one is CCc1ccc(C(=O)COc2ccc(Cc3sc(=O)n(Cc4ccc(C(=O)COc5ccc(Cc6sc(=O)[nH]c6O)cc5)nc4)c3O)cc2)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
The InChIKey is KNJWMUWZPQLXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N4O8S2/c1-2-22-7-13-28(38-17-22)30(42)20-48-27-11-5-24(6-12-27)16-33-35(45)41(37(47)51-33)19-25-8-14-29(39-18-25)31(43)21-49-26-9-3-23(4-10-26)15-32-34(44)40-36(46)50-32/h3-14,17-18,44-45H,2,15-16,19-21H2,1H3,(H,40,46).
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one?
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one has a molecular weight of 724.82 g/mol, XLogP of 5.18, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-4-hydroxy-3-[[6-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]acetyl]-3-pyridinyl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 123651581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 123651581 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.