2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
Formula:C22H14NO4BrS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is not a drug-like molecule.
| MolName | 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid |
| MolecularFormula | C22H14NO4BrS2 |
| Smiles | OC(C(c1ccccc1)N(C(/C(/S1)=C\c2ccc(-c(cc3)ccc3Br)o2)=O)C1=S)=O |
| InChI | InChI=1S/C22H14BrNO4S2/c23-15-8-6-13(7-9-15)17-11-10-16(28-17)12-18-20(25)24(22(29)30-18)19(21(26)27)14-4-2-1-3-5-14/h1-12,19H,(H,26,27)/t19-/m1/s1 |
| InChIK | UEBMDVYCTCYUQY-LJQANCHMSA-N |
| TotalMolweight | 500.392 |
| Molweight | 500.392 |
| MonoisotopicMass | 498.95476 |
| CLogP | 3.4897 |
| CLogS | -6.301 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 327.16 |
| Relative PSA | 0.31278 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 2.7425 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid | 2 - 2-[(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
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