(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C14H12N2O5S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C14H12N2O5S3 |
| Smiles | [O-][N+](c1ccc(/C=C(/C(N2C(CC3)CS3(=O)=O)=O)\SC2=S)cc1)=O |
| InChI | InChI=1S/C14H12N2O5S3/c17-13-12(7-9-1-3-10(4-2-9)16(18)19)23-14(22)15(13)11-5-6-24(20,21)8-11/h1-4,7,11H,5-6,8H2/t11-/m1/s1 |
| InChIK | REYFVYMVQUUYGP-LLVKDONJSA-N |
| TotalMolweight | 384.456 |
| Molweight | 384.456 |
| MonoisotopicMass | 383.990833 |
| CLogP | -0.1608 |
| CLogS | -4.142 |
| H Acceptors | 7 |
| TotalSurfaceArea | 255.25 |
| Relative PSA | 0.47436 |
| PolarSurfaceArea | 166.04 |
| Druglikeness | -9.8209 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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