(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1,3-thiazolidin-4-one
Formula:C29H36N4O2S2
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
(5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1,3-thiazolidin-4-one is not a drug-like molecule.
| MolName | (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1,3-thiazolidin-4-one |
| MolecularFormula | C29H36N4O2S2 |
| Smiles | CCN(CCO)c(cc1)cc(C)c1/N=C(/N(C1CCCCC1)C1=O)\S/C1=C1\Sc(cccc2)c2N1CC |
| InChI | InChI=1S/C29H36N4O2S2/c1-4-31(17-18-34)22-15-16-23(20(3)19-22)30-29-33(21-11-7-6-8-12-21)27(35)26(37-29)28-32(5-2)24-13-9-10-14-25(24)36-28/h9-10,13-16,19,21,34H,4-8,11-12,17-18H2,1-3H3 |
| InChIK | WNGPAAKSCJEPLA-UHFFFAOYSA-N |
| TotalMolweight | 536.763 |
| Molweight | 536.763 |
| MonoisotopicMass | 536.227966 |
| CLogP | 4.7826 |
| CLogS | -7.256 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 401.51 |
| Relative PSA | 0.20742 |
| PolarSurfaceArea | 109.98 |
| Druglikeness | 0.61319 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB |
| Shape Index | 0.45946 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 16 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
Click to Load Molecule:
1 - (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1,3-thiazolidin-4-one | 2 - (5Z)-3-cyclohexyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]imino-1,3-thiazolidin-4-one
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