N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanediamide
Formula:C23H22N5O2Cl3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanediamide is not a drug-like molecule.
| MolName | N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanediamide |
| MolecularFormula | C23H22N5O2Cl3S |
| Smiles | O=C(CC(N/N=C\c(cc1)ccc1N(CCCl)CCCl)=O)Nc1nc(-c(cc2)ccc2Cl)cs1 |
| InChI | InChI=1S/C23H22Cl3N5O2S/c24-9-11-31(12-10-25)19-7-1-16(2-8-19)14-27-30-22(33)13-21(32)29-23-28-20(15-34-23)17-3-5-18(26)6-4-17/h1-8,14-15H,9-13H2,(H,30,33)(H,28,29,32) |
| InChIK | XYUDFWAJDJOESZ-UHFFFAOYSA-N |
| TotalMolweight | 538.886 |
| Molweight | 538.886 |
| MonoisotopicMass | 537.055976 |
| CLogP | 5.7474 |
| CLogS | -7.48 |
| H Acceptors | 7 |
| H Donors | 2 |
| TotalSurfaceArea | 396.02 |
| Relative PSA | 0.24087 |
| PolarSurfaceArea | 114.93 |
| Druglikeness | 5.9377 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.67647 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 11 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanediamide | 2 - N'-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanediamide
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