(5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C19H23N3OCl4S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is not a drug-like molecule.
| MolName | (5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C19H23N3OCl4S2 |
| Smiles | O=C(/C(/S1)=C/c(cc2)ccc2N(CCCl)CCCl)N(CN(CCCl)CCCl)C1=S |
| InChI | InChI=1S/C19H23Cl4N3OS2/c20-5-9-24(10-6-21)14-26-18(27)17(29-19(26)28)13-15-1-3-16(4-2-15)25(11-7-22)12-8-23/h1-4,13H,5-12,14H2 |
| InChIK | ISFLFEOWXRPPBP-UHFFFAOYSA-N |
| TotalMolweight | 515.356 |
| Molweight | 515.356 |
| MonoisotopicMass | 513.00366 |
| CLogP | 3.5551 |
| CLogS | -5.93 |
| H Acceptors | 4 |
| TotalSurfaceArea | 368.84 |
| Relative PSA | 0.18756 |
| PolarSurfaceArea | 84.18 |
| Druglikeness | 5.7617 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | methanediamine |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 12 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[[4-[bis(2-chloroethyl)amino]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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