2-[(E)-3H-1,3-benzothiazol-2-ylidene-(4-nitrophenyl)sulfanylmethyl]-1,3-benzothiazole
Formula:C21H13N3O2S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-3H-1,3-benzothiazol-2-ylidene-(4-nitrophenyl)sulfanylmethyl]-1,3-benzothiazole is a drug-like molecule.
| MolName | 2-[(E)-3H-1,3-benzothiazol-2-ylidene-(4-nitrophenyl)sulfanylmethyl]-1,3-benzothiazole |
| MolecularFormula | C21H13N3O2S3 |
| Smiles | [O-][N+](c(cc1)ccc1S/C(/c1nc(cccc2)c2s1)=C1/Sc(cccc2)c2N1)=O |
| InChI | InChI=1S/C21H13N3O2S3/c25-24(26)13-9-11-14(12-10-13)27-19(20-22-15-5-1-3-7-17(15)28-20)21-23-16-6-2-4-8-18(16)29-21/h1-12,22H |
| InChIK | SCCQWWPXOZPSQR-UHFFFAOYSA-N |
| TotalMolweight | 435.551 |
| Molweight | 435.551 |
| MonoisotopicMass | 435.016987 |
| CLogP | 3.8115 |
| CLogS | -5.864 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 301.61 |
| Relative PSA | 0.35871 |
| PolarSurfaceArea | 149.58 |
| Druglikeness | -3.8026 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-3H-1,3-benzothiazol-2-ylidene-(4-nitrophenyl)sulfanylmethyl]-1,3-benzothiazole | 2 - 2-[(E)-3H-1,3-benzothiazol-2-ylidene-(4-nitrophenyl)sulfanylmethyl]-1,3-benzothiazole
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