(2Z)-2-[[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
Formula:C27H21N3O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-[[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is a drug-like molecule.
| MolName | (2Z)-2-[[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one |
| MolecularFormula | C27H21N3O5S |
| Smiles | C=CCc(cccc1)c1OCCOc(cc1)c(/C=C2\Sc3nc(cccc4)c4n3C2=O)cc1[N+]([O-])=O |
| InChI | InChI=1S/C27H21N3O5S/c1-2-7-18-8-3-6-11-23(18)34-14-15-35-24-13-12-20(30(32)33)16-19(24)17-25-26(31)29-22-10-5-4-9-21(22)28-27(29)36-25/h2-6,8-13,16-17H,1,7,14-15H2 |
| InChIK | GQOHWJREMHBANP-UHFFFAOYSA-N |
| TotalMolweight | 499.546 |
| Molweight | 499.546 |
| MonoisotopicMass | 499.120192 |
| CLogP | 4.968 |
| CLogS | -6.575 |
| H Acceptors | 8 |
| TotalSurfaceArea | 371.28 |
| Relative PSA | 0.26608 |
| PolarSurfaceArea | 124.47 |
| Druglikeness | -11.527 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.52778 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 9 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 7 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2Z)-2-[[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one | 2 - (2Z)-2-[[5-nitro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
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