2-[(Z)-[2-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
Formula:C20H18N4O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[2-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate is a drug-like molecule.
| MolName | 2-[(Z)-[2-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate |
| MolecularFormula | C20H18N4O4S |
| Smiles | [O-]c1c(/C=C2\SC(N(CC3)CC[NH+]3c(cc3)ccc3[N+]([O-])=O)=NC2=O)cccc1 |
| InChI | InChI=1S/C20H18N4O4S/c25-17-4-2-1-3-14(17)13-18-19(26)21-20(29-18)23-11-9-22(10-12-23)15-5-7-16(8-6-15)24(27)28/h1-8,13,25H,9-12H2 |
| InChIK | AIRGHPVBQNHECC-UHFFFAOYSA-N |
| TotalMolweight | 410.453 |
| Molweight | 410.453 |
| MonoisotopicMass | 410.104876 |
| CLogP | -0.3059 |
| CLogS | -4.421 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 309.82 |
| Relative PSA | 0.3482 |
| PolarSurfaceArea | 131.29 |
| Druglikeness | -0.8228 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-[2-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate | 2 - 2-[(Z)-[2-[4-(4-nitrophenyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
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