1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID: 5241585
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| Compound Synonyms | 7050-40-0, 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one, DTXSID60412600, AKOS002729944, AKOS016092096 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C(C)C2CC3CCCCC3C2)C(C2CCCCC2)C1C1CCCC1 |
| Deep Smiles | COcccccc6occ5)C=O)C=CO)C=O)NC5cccccc6))O))))))cnccs5)C=O)C)))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Pyrrolines |
| Scaffold Graph Node Level | OC(C1CC2CCCCC2O1)C1CC(O)N(C2NCCS2)C1C1CCCCC1 |
| Classyfire Subclass | Phenylpyrrolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H20N2O7S |
| Scaffold Graph Node Bond Level | O=C(C1=CC(=O)N(c2nccs2)C1c1ccccc1)c1cc2ccccc2o1 |
| Inchi Key | SDSGTLDQZGXZMP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | isonarthogenin |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)C1=C(O)C(=O)N(c)C1, cC(C)=O, cO, cOC, cnc, coc, csc |
| Compound Name | 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one |
| Exact Mass | 504.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.099 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H20N2O7S/c1-12-24(13(2)29)36-26(27-12)28-20(14-7-9-16(30)10-8-14)19(22(32)25(28)33)21(31)18-11-15-5-4-6-17(34-3)23(15)35-18/h4-11,20,30,32H,1-3H3 |
| Smiles | CC1=C(SC(=N1)N2C(C(=C(C2=O)O)C(=O)C3=CC4=C(O3)C(=CC=C4)OC)C5=CC=C(C=C5)O)C(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Smilax China (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/1369385 - 2. Outgoing r'ship
FOUND_INto/from Tacca Leontopetaloides (Plant) Rel Props:Reference:ISBN:9789327275590