2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)ethenyl]sulfanylacetic acid
Formula:C17H12NO2FS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)ethenyl]sulfanylacetic acid is a drug-like molecule.
| MolName | 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)ethenyl]sulfanylacetic acid |
| MolecularFormula | C17H12NO2FS2 |
| Smiles | OC(CS/C(/c1nc(cccc2)c2s1)=C\c(cc1)ccc1F)=O |
| InChI | InChI=1S/C17H12FNO2S2/c18-12-7-5-11(6-8-12)9-15(22-10-16(20)21)17-19-13-3-1-2-4-14(13)23-17/h1-9H,10H2,(H,20,21) |
| InChIK | GPBHAGSKMKDBQD-UHFFFAOYSA-N |
| TotalMolweight | 345.417 |
| Molweight | 345.417 |
| MonoisotopicMass | 345.029347 |
| CLogP | 3.3939 |
| CLogS | -3.16 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 248.73 |
| Relative PSA | 0.30137 |
| PolarSurfaceArea | 103.73 |
| Druglikeness | 0.066624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52174 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)ethenyl]sulfanylacetic acid | 2 - 2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)ethenyl]sulfanylacetic acid
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