2-[(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
Formula:C25H17NO4BrClS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is not a drug-like molecule.
| MolName | 2-[(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid |
| MolecularFormula | C25H17NO4BrClS2 |
| Smiles | OC(C(c1ccccc1)N(C(/C(/S1)=C/c(cc(cc2)Br)c2OCc(cccc2)c2Cl)=O)C1=S)=O |
| InChI | InChI=1S/C25H17BrClNO4S2/c26-18-10-11-20(32-14-16-8-4-5-9-19(16)27)17(12-18)13-21-23(29)28(25(33)34-21)22(24(30)31)15-6-2-1-3-7-15/h1-13,22H,14H2,(H,30,31)/t22-/m1/s1 |
| InChIK | VUUCWSLYWPGZAY-JOCHJYFZSA-N |
| TotalMolweight | 574.902 |
| Molweight | 574.902 |
| MonoisotopicMass | 572.947087 |
| CLogP | 4.5049 |
| CLogS | -6.918 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 376.65 |
| Relative PSA | 0.26077 |
| PolarSurfaceArea | 124.23 |
| Druglikeness | 1.7565 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - 2-[(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid | 2 - 2-[(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off