(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
Formula:C21H19N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one |
| MolecularFormula | C21H19N3O5S |
| Smiles | [O-][N+](c(cc(/C=C(\C(N1CC2OCCC2)=O)/S/C1=N\c1ccccc1)cc1)c1O)=O |
| InChI | InChI=1S/C21H19N3O5S/c25-18-9-8-14(11-17(18)24(27)28)12-19-20(26)23(13-16-7-4-10-29-16)21(30-19)22-15-5-2-1-3-6-15/h1-3,5-6,8-9,11-12,16,25H,4,7,10,13H2/t16-/m1/s1 |
| InChIK | ZUVOTKSZXLTFMO-MRXNPFEDSA-N |
| TotalMolweight | 425.464 |
| Molweight | 425.464 |
| MonoisotopicMass | 425.104542 |
| CLogP | 2.2153 |
| CLogS | -4.854 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 306.8 |
| Relative PSA | 0.32304 |
| PolarSurfaceArea | 133.25 |
| Druglikeness | -1.7362 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one | 2 - (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
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