2-[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
Formula:C25H21N3O6S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is a drug-like molecule.
| MolName | 2-[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one |
| MolecularFormula | C25H21N3O6S |
| Smiles | O=C(CN(C(c1c2cccc1)=O)S2(=O)=O)N(C(C1CCC2)c3ccco3)N=C1/C2=C/c1ccco1 |
| InChI | InChI=1S/C25H21N3O6S/c29-22(15-27-25(30)18-8-1-2-11-21(18)35(27,31)32)28-24(20-10-5-13-34-20)19-9-3-6-16(23(19)26-28)14-17-7-4-12-33-17/h1-2,4-5,7-8,10-14,19,24H,3,6,9,15H2 |
| InChIK | IOBHDEBXDCKBAF-UHFFFAOYSA-N |
| TotalMolweight | 491.523 |
| Molweight | 491.523 |
| MonoisotopicMass | 491.115107 |
| CLogP | 3.0028 |
| CLogS | -4.203 |
| H Acceptors | 9 |
| TotalSurfaceArea | 344.06 |
| Relative PSA | 0.29498 |
| PolarSurfaceArea | 121.78 |
| Druglikeness | 2.3911 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 7 |
| Symmetricatoms | 1 |
| Amides | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 2-[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one | 2 - 2-[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
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