(5Z)-5-[(4-bromophenyl)methylidene]-3-(3-bromopropyl)-2-imino-1,3-thiazolidin-4-one
Formula:C13H12N2OBr2S
Mutagenic:low
Tumorigenic:high
Reproductive Effective:high
(5Z)-5-[(4-bromophenyl)methylidene]-3-(3-bromopropyl)-2-imino-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-5-[(4-bromophenyl)methylidene]-3-(3-bromopropyl)-2-imino-1,3-thiazolidin-4-one |
| MolecularFormula | C13H12N2OBr2S |
| Smiles | N=C(N(CCCBr)C1=O)S/C1=C\c(cc1)ccc1Br |
| InChI | InChI=1S/C13H12Br2N2OS/c14-6-1-7-17-12(18)11(19-13(17)16)8-9-2-4-10(15)5-3-9/h2-5,8,16H,1,6-7H2 |
| InChIK | JOGMAALNSCGSJE-UHFFFAOYSA-N |
| TotalMolweight | 404.125 |
| Molweight | 404.125 |
| MonoisotopicMass | 401.903705 |
| CLogP | 3.2895 |
| CLogS | -3.914 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 228.86 |
| Relative PSA | 0.21708 |
| PolarSurfaceArea | 69.46 |
| Druglikeness | -4.4055 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | prim. alkyl-bromide/iodide |
| Shape Index | 0.68421 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
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1 - (5Z)-5-[(4-bromophenyl)methylidene]-3-(3-bromopropyl)-2-imino-1,3-thiazolidin-4-one | 2 - (5Z)-5-[(4-bromophenyl)methylidene]-3-(3-bromopropyl)-2-imino-1,3-thiazolidin-4-one
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