4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
Formula:C23H16NO3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid is a drug-like molecule.
| MolName | 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid |
| MolecularFormula | C23H16NO3FS |
| Smiles | OC(c1ccc(/C=C2/Sc(cccc3)c3N(Cc(cccc3)c3F)C2=O)cc1)=O |
| InChI | InChI=1S/C23H16FNO3S/c24-18-6-2-1-5-17(18)14-25-19-7-3-4-8-20(19)29-21(22(25)26)13-15-9-11-16(12-10-15)23(27)28/h1-13H,14H2,(H,27,28) |
| InChIK | HCRFFKZXQJDVCU-UHFFFAOYSA-N |
| TotalMolweight | 405.448 |
| Molweight | 405.448 |
| MonoisotopicMass | 405.083492 |
| CLogP | 3.6193 |
| CLogS | -6.04 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 293.74 |
| Relative PSA | 0.20501 |
| PolarSurfaceArea | 82.91 |
| Druglikeness | 2.9261 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid | 2 - 4-[(E)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoic acid
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