N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C24H17N4O5FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C24H17N4O5FS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)ccc1OCC(Nc(cc1)ccc1F)=O)=O)c2)=O |
| InChI | InChI=1S/C24H17FN4O5S/c25-17-3-5-18(6-4-17)27-23(30)14-34-20-8-1-15(2-9-20)13-26-28-24(31)22-12-16-11-19(29(32)33)7-10-21(16)35-22/h1-13H,14H2,(H,27,30)(H,28,31) |
| InChIK | QWTKUBGLZFNZOG-UHFFFAOYSA-N |
| TotalMolweight | 492.486 |
| Molweight | 492.486 |
| MonoisotopicMass | 492.090369 |
| CLogP | 4.0244 |
| CLogS | -7.136 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 360.28 |
| Relative PSA | 0.33665 |
| PolarSurfaceArea | 153.85 |
| Druglikeness | -0.34429 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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