[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-oxochromene-3-carboxylate
Formula:C18H13N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-oxochromene-3-carboxylate is a drug-like molecule.
| MolName | [2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-oxochromene-3-carboxylate |
| MolecularFormula | C18H13N3O4S |
| Smiles | NC(N/N=C\c(cccc1)c1OC(C1=Cc(cccc2)c2OC1=O)=O)=S |
| InChI | InChI=1S/C18H13N3O4S/c19-18(26)21-20-10-12-6-2-4-8-15(12)25-17(23)13-9-11-5-1-3-7-14(11)24-16(13)22/h1-10H,(H3,19,21,26) |
| InChIK | IZTMINWHYLUIKH-UHFFFAOYSA-N |
| TotalMolweight | 367.384 |
| Molweight | 367.384 |
| MonoisotopicMass | 367.062677 |
| CLogP | 2.4791 |
| CLogS | -4.708 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 277.18 |
| Relative PSA | 0.40522 |
| PolarSurfaceArea | 135.1 |
| Druglikeness | -3.1136 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | twice activated DB; imine/hydrazone of aldehyde; thio-amide/urea |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| StereoCon |
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1 - [2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-oxochromene-3-carboxylate | 2 - [2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenyl] 2-oxochromene-3-carboxylate
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