2-[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]acetic acid
Formula:C18H12N2O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]acetic acid |
| MolecularFormula | C18H12N2O3S2 |
| Smiles | N#C/C(/Sc1nc(cccc2)c2s1)=C\c(cc1)ccc1OCC(O)=O |
| InChI | InChI=1S/C18H12N2O3S2/c19-10-14(24-18-20-15-3-1-2-4-16(15)25-18)9-12-5-7-13(8-6-12)23-11-17(21)22/h1-9H,11H2,(H,21,22) |
| InChIK | QQXDIAICCMEJOR-UHFFFAOYSA-N |
| TotalMolweight | 368.436 |
| Molweight | 368.436 |
| MonoisotopicMass | 368.028933 |
| CLogP | 3.4466 |
| CLogS | -5.303 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 274.09 |
| Relative PSA | 0.35944 |
| PolarSurfaceArea | 136.75 |
| Druglikeness | -3.0307 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]acetic acid | 2 - 2-[4-[(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]phenoxy]acetic acid
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