(2Z)-2-[3-[2-(4-nitrophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile
Formula:C13H9N3O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2Z)-2-[3-[2-(4-nitrophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile is a drug-like molecule.
| MolName | (2Z)-2-[3-[2-(4-nitrophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetonitrile |
| MolecularFormula | C13H9N3O4S |
| Smiles | N#C/C=C(/N1CC(c(cc2)ccc2[N+]([O-])=O)=O)\SCC1=O |
| InChI | InChI=1S/C13H9N3O4S/c14-6-5-13-15(12(18)8-21-13)7-11(17)9-1-3-10(4-2-9)16(19)20/h1-5H,7-8H2 |
| InChIK | QRLHFFFLCFDBBZ-UHFFFAOYSA-N |
| TotalMolweight | 303.297 |
| Molweight | 303.297 |
| MonoisotopicMass | 303.031377 |
| CLogP | 0.1517 |
| CLogS | -3.616 |
| H Acceptors | 7 |
| TotalSurfaceArea | 220.66 |
| Relative PSA | 0.41285 |
| PolarSurfaceArea | 132.29 |
| Druglikeness | -5.0727 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polar activated DB; aromatic nitro |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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