4-[[4-bromo-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
Formula:C29H21N2O5BrS
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[[4-bromo-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is not a drug-like molecule.
| MolName | 4-[[4-bromo-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid |
| MolecularFormula | C29H21N2O5BrS |
| Smiles | OC(c1ccc(COc(cc2)c(/C=C(\C(N3Cc4ccco4)=O)/S/C3=N\c3ccccc3)cc2Br)cc1)=O |
| InChI | InChI=1S/C29H21BrN2O5S/c30-22-12-13-25(37-18-19-8-10-20(11-9-19)28(34)35)21(15-22)16-26-27(33)32(17-24-7-4-14-36-24)29(38-26)31-23-5-2-1-3-6-23/h1-16H,17-18H2,(H,34,35) |
| InChIK | VNIARWQECZNNRQ-UHFFFAOYSA-N |
| TotalMolweight | 589.465 |
| Molweight | 589.465 |
| MonoisotopicMass | 588.035454 |
| CLogP | 5.348 |
| CLogS | -7.198 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 402.2 |
| Relative PSA | 0.23829 |
| PolarSurfaceArea | 117.64 |
| Druglikeness | 2.2858 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 5 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 4-[[4-bromo-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid | 2 - 4-[[4-bromo-2-[(E)-[3-(furan-2-ylmethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
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