(2Z)-2-[(2-chlorophenyl)methylidene]-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4H-1,4-benzothiazin-3-one
Formula:C25H19N2O2ClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(2Z)-2-[(2-chlorophenyl)methylidene]-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4H-1,4-benzothiazin-3-one is a drug-like molecule.
| MolName | (2Z)-2-[(2-chlorophenyl)methylidene]-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4H-1,4-benzothiazin-3-one |
| MolecularFormula | C25H19N2O2ClS |
| Smiles | O=C(c(cc1)cc(NC2=O)c1S/C2=C\c(cccc1)c1Cl)N(CC1)Cc2c1cccc2 |
| InChI | InChI=1S/C25H19ClN2O2S/c26-20-8-4-3-6-17(20)14-23-24(29)27-21-13-18(9-10-22(21)31-23)25(30)28-12-11-16-5-1-2-7-19(16)15-28/h1-10,13-14H,11-12,15H2,(H,27,29) |
| InChIK | NOQQWVLPJRZRKB-UHFFFAOYSA-N |
| TotalMolweight | 446.957 |
| Molweight | 446.957 |
| MonoisotopicMass | 446.085575 |
| CLogP | 4.0822 |
| CLogS | -6.465 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 321.94 |
| Relative PSA | 0.18196 |
| PolarSurfaceArea | 74.71 |
| Druglikeness | 5.3717 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 4 |
| Amides | 2 |
| StereoCon |
Click to Load Molecule:
1 - (2Z)-2-[(2-chlorophenyl)methylidene]-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4H-1,4-benzothiazin-3-one | 2 - (2Z)-2-[(2-chlorophenyl)methylidene]-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4H-1,4-benzothiazin-3-one
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