2-[3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate
Formula:C19H13N3O5BrS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
2-[3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate is not a drug-like molecule.
| MolName | 2-[3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate |
| MolecularFormula | C19H13N3O5BrS2 |
| Smiles | [O-]c(ccc([N+]([O-])=O)c1)c1NC(CCN(C(/C(/S1)=C/c(cc2)ccc2Br)=O)C1=S)=O |
| InChI | InChI=1S/C19H14BrN3O5S2/c20-12-3-1-11(2-4-12)9-16-18(26)22(19(29)30-16)8-7-17(25)21-14-10-13(23(27)28)5-6-15(14)24/h1-6,9-10,24H,7-8H2,(H,21,25)/p-1 |
| InChIK | POWNBKSLBRPYCJ-UHFFFAOYSA-M |
| TotalMolweight | 507.364 |
| Molweight | 507.364 |
| MonoisotopicMass | 505.947998 |
| CLogP | 0.5238 |
| CLogS | -5.68 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 329.04 |
| Relative PSA | 0.39898 |
| PolarSurfaceArea | 175.68 |
| Druglikeness | -1.9177 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate | 2 - 2-[3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate
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