2-[4-bromo-2-[(E)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C18H13N2O4BrS2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-[4-bromo-2-[(E)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-bromo-2-[(E)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C18H13N2O4BrS2 |
| Smiles | OC(COc(cc1)c(/C=C(\C(N2Cc3cnccc3)=O)/SC2=S)cc1Br)=O |
| InChI | InChI=1S/C18H13BrN2O4S2/c19-13-3-4-14(25-10-16(22)23)12(6-13)7-15-17(24)21(18(26)27-15)9-11-2-1-5-20-8-11/h1-8H,9-10H2,(H,22,23) |
| InChIK | IYCJJVVXEHZJHE-UHFFFAOYSA-N |
| TotalMolweight | 465.347 |
| Molweight | 465.347 |
| MonoisotopicMass | 463.950009 |
| CLogP | 1.5995 |
| CLogS | -4.293 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 301.49 |
| Relative PSA | 0.36217 |
| PolarSurfaceArea | 137.12 |
| Druglikeness | 2.3381 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 2-[4-bromo-2-[(E)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-bromo-2-[(E)-[4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off