(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C21H19NO4S3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C21H19NO4S3 |
| Smiles | O=C(/C(/S1)=C/c(cc2)ccc2OCc2ccccc2)N(C(CC2)CS2(=O)=O)C1=S |
| InChI | InChI=1S/C21H19NO4S3/c23-20-19(28-21(27)22(20)17-10-11-29(24,25)14-17)12-15-6-8-18(9-7-15)26-13-16-4-2-1-3-5-16/h1-9,12,17H,10-11,13-14H2/t17-/m1/s1 |
| InChIK | ATJNUJYULAQEOK-QGZVFWFLSA-N |
| TotalMolweight | 445.583 |
| Molweight | 445.583 |
| MonoisotopicMass | 445.047619 |
| CLogP | 2.1089 |
| CLogS | -5.023 |
| H Acceptors | 5 |
| TotalSurfaceArea | 315.1 |
| Relative PSA | 0.31945 |
| PolarSurfaceArea | 129.45 |
| Druglikeness | -7.8085 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 5 |
| Amides | 1 |
| StereoCon | racemate |
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1 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-(1,1-dioxothiolan-3-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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