(7Z)-3-(4-nitrophenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
Formula:C16H12N4O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(7Z)-3-(4-nitrophenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is a drug-like molecule.
| MolName | (7Z)-3-(4-nitrophenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one |
| MolecularFormula | C16H12N4O3S2 |
| Smiles | [O-][N+](c(cc1)ccc1N(CN1C2=O)CN=C1S/C2=C\c1cccs1)=O |
| InChI | InChI=1S/C16H12N4O3S2/c21-15-14(8-13-2-1-7-24-13)25-16-17-9-18(10-19(15)16)11-3-5-12(6-4-11)20(22)23/h1-8H,9-10H2 |
| InChIK | USHVUNCBWKORRA-UHFFFAOYSA-N |
| TotalMolweight | 372.428 |
| Molweight | 372.428 |
| MonoisotopicMass | 372.035081 |
| CLogP | 2.3998 |
| CLogS | -5.785 |
| H Acceptors | 7 |
| TotalSurfaceArea | 256.67 |
| Relative PSA | 0.38929 |
| PolarSurfaceArea | 135.27 |
| Druglikeness | -0.79241 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (7Z)-3-(4-nitrophenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one | 2 - (7Z)-3-(4-nitrophenyl)-7-(thiophen-2-ylmethylidene)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
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