(5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C15H15N3O3Cl2S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C15H15N3O3Cl2S2 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N2CN(CCCl)CCCl)=O)\SC2=S)cc1)=O |
| InChI | InChI=1S/C15H15Cl2N3O3S2/c16-5-7-18(8-6-17)10-19-14(21)13(25-15(19)24)9-11-1-3-12(4-2-11)20(22)23/h1-4,9H,5-8,10H2 |
| InChIK | OJHPKGLOUCYNIY-UHFFFAOYSA-N |
| TotalMolweight | 420.34 |
| Molweight | 420.34 |
| MonoisotopicMass | 418.993186 |
| CLogP | 0.3521 |
| CLogS | -4.952 |
| H Acceptors | 6 |
| TotalSurfaceArea | 296.33 |
| Relative PSA | 0.32413 |
| PolarSurfaceArea | 126.76 |
| Druglikeness | 0.72413 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro; methanediamine |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-[bis(2-chloroethyl)aminomethyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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