3-[5-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Formula:C21H12NO4BrS2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
3-[5-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[5-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid |
| MolecularFormula | C21H12NO4BrS2 |
| Smiles | OC(c1cccc(-c2ccc(/C=C(/C(N3c(cc4)ccc4Br)=O)\SC3=S)o2)c1)=O |
| InChI | InChI=1S/C21H12BrNO4S2/c22-14-4-6-15(7-5-14)23-19(24)18(29-21(23)28)11-16-8-9-17(27-16)12-2-1-3-13(10-12)20(25)26/h1-11H,(H,25,26) |
| InChIK | XRQOROWWOMCIAW-UHFFFAOYSA-N |
| TotalMolweight | 486.365 |
| Molweight | 486.365 |
| MonoisotopicMass | 484.93911 |
| CLogP | 4.0415 |
| CLogS | -7.29 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 314.66 |
| Relative PSA | 0.32521 |
| PolarSurfaceArea | 128.14 |
| Druglikeness | 1.9526 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 3-[5-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid | 2 - 3-[5-[(Z)-[3-(4-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off