3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
Formula:C16H19N3O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate is a drug-like molecule.
| MolName | 3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate |
| MolecularFormula | C16H19N3O3S |
| Smiles | [O-]c1cccc(/C=C2\SC(N3CC[NH+](CCO)CC3)=NC2=O)c1 |
| InChI | InChI=1S/C16H19N3O3S/c20-9-8-18-4-6-19(7-5-18)16-17-15(22)14(23-16)11-12-2-1-3-13(21)10-12/h1-3,10-11,20-21H,4-9H2 |
| InChIK | SXWLCEVCTGDZTI-UHFFFAOYSA-N |
| TotalMolweight | 333.411 |
| Molweight | 333.411 |
| MonoisotopicMass | 333.114712 |
| CLogP | -2.8594 |
| CLogS | -1.909 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 260.26 |
| Relative PSA | 0.34796 |
| PolarSurfaceArea | 105.7 |
| Druglikeness | 3.9365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - 3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate | 2 - 3-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenolate
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