(E)-4-(1,3-benzothiazol-2-ylamino)-4-oxobut-2-enoic acid
Formula:C11H8N2O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-(1,3-benzothiazol-2-ylamino)-4-oxobut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-(1,3-benzothiazol-2-ylamino)-4-oxobut-2-enoic acid |
| MolecularFormula | C11H8N2O3S |
| Smiles | OC(/C=C/C(Nc1nc(cccc2)c2s1)=O)=O |
| InChI | InChI=1S/C11H8N2O3S/c14-9(5-6-10(15)16)13-11-12-7-3-1-2-4-8(7)17-11/h1-6H,(H,15,16)(H,12,13,14) |
| InChIK | WVWSONHUTIFECI-UHFFFAOYSA-N |
| TotalMolweight | 248.262 |
| Molweight | 248.262 |
| MonoisotopicMass | 248.025563 |
| CLogP | 1.546 |
| CLogS | -2.712 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 182.37 |
| Relative PSA | 0.44947 |
| PolarSurfaceArea | 107.53 |
| Druglikeness | 1.6404 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 1 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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