N-[(E)-[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]-2-nitrobenzamide
Formula:C27H16N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(E)-[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]-2-nitrobenzamide is a drug-like molecule.
| MolName | N-[(E)-[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]-2-nitrobenzamide |
| MolecularFormula | C27H16N4O4S |
| Smiles | [O-][N+](c(cccc1)c1C(N/N=C(\C(c1nc(cccc2)c2s1)=C1)/Oc2c1c1ccccc1cc2)=O)=O |
| InChI | InChI=1S/C27H16N4O4S/c32-25(18-9-3-5-11-22(18)31(33)34)29-30-26-20(27-28-21-10-4-6-12-24(21)36-27)15-19-17-8-2-1-7-16(17)13-14-23(19)35-26/h1-15H,(H,29,32) |
| InChIK | VIINLHBQCCEBEI-UHFFFAOYSA-N |
| TotalMolweight | 492.514 |
| Molweight | 492.514 |
| MonoisotopicMass | 492.089226 |
| CLogP | 4.6413 |
| CLogS | -7.438 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 353.74 |
| Relative PSA | 0.30463 |
| PolarSurfaceArea | 137.64 |
| Druglikeness | -0.48922 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone |
| Shape Index | 0.41667 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(E)-[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]-2-nitrobenzamide | 2 - N-[(E)-[2-(1,3-benzothiazol-2-yl)benzo[f]chromen-3-ylidene]amino]-2-nitrobenzamide
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