1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
Formula:C19H12N6O4Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea is a drug-like molecule.
| MolName | 1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea |
| MolecularFormula | C19H12N6O4Cl2S |
| Smiles | NNC(N/N=C(/C(c1nc(cccc2)c2s1)C(C(N1c(cc2)cc(Cl)c2Cl)=O)=O)\C1=O)=O |
| InChI | InChI=1S/C19H12Cl2N6O4S/c20-9-6-5-8(7-10(9)21)27-17(29)14(25-26-19(31)24-22)13(15(28)18(27)30)16-23-11-3-1-2-4-12(11)32-16/h1-7,13H,22H2,(H2,24,26,31)/t13-/m1/s1 |
| InChIK | LWWAKAUAXQMXTJ-CYBMUJFWSA-N |
| TotalMolweight | 491.314 |
| Molweight | 491.314 |
| MonoisotopicMass | 490.001778 |
| CLogP | 1.6853 |
| CLogS | -5.996 |
| H Acceptors | 10 |
| H Donors | 3 |
| TotalSurfaceArea | 327.87 |
| Relative PSA | 0.41706 |
| PolarSurfaceArea | 175.09 |
| Druglikeness | -2.2485 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | hydrazine |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 13 |
| Electronegative Atoms | 13 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea | 2 - 1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-2,5,6-trioxopiperidin-3-ylidene]amino]urea
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