(3E)-3-(carbamothioylhydrazinylidene)-N-(1,3-thiazol-2-yl)benzo[f]chromene-2-carboxamide
Formula:C18H13N5O2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(3E)-3-(carbamothioylhydrazinylidene)-N-(1,3-thiazol-2-yl)benzo[f]chromene-2-carboxamide is a drug-like molecule.
| MolName | (3E)-3-(carbamothioylhydrazinylidene)-N-(1,3-thiazol-2-yl)benzo[f]chromene-2-carboxamide |
| MolecularFormula | C18H13N5O2S2 |
| Smiles | NC(N/N=C(\C(C(Nc1nccs1)=O)=C1)/Oc2c1c1ccccc1cc2)=S |
| InChI | InChI=1S/C18H13N5O2S2/c19-17(26)23-22-16-13(15(24)21-18-20-7-8-27-18)9-12-11-4-2-1-3-10(11)5-6-14(12)25-16/h1-9H,(H3,19,23,26)(H,20,21,24) |
| InChIK | KEIXAVPPDGFRMI-UHFFFAOYSA-N |
| TotalMolweight | 395.466 |
| Molweight | 395.466 |
| MonoisotopicMass | 395.051065 |
| CLogP | 3.0825 |
| CLogS | -5.765 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 288.4 |
| Relative PSA | 0.45794 |
| PolarSurfaceArea | 161.96 |
| Druglikeness | 4.8664 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine; thio-amide/urea |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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