2-[4-[(Z)-[3-[(Z)-[4-(carboxymethoxy)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Formula:C21H16N2O7S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(Z)-[3-[(Z)-[4-(carboxymethoxy)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(Z)-[3-[(Z)-[4-(carboxymethoxy)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid |
| MolecularFormula | C21H16N2O7S2 |
| Smiles | OC(COc1ccc(/C=C(/C(N2/N=C\c(cc3)ccc3OCC(O)=O)=O)\SC2=S)cc1)=O |
| InChI | InChI=1S/C21H16N2O7S2/c24-18(25)11-29-15-5-1-13(2-6-15)9-17-20(28)23(21(31)32-17)22-10-14-3-7-16(8-4-14)30-12-19(26)27/h1-10H,11-12H2,(H,24,25)(H,26,27) |
| InChIK | YTKVUSUBHPRDDT-UHFFFAOYSA-N |
| TotalMolweight | 472.497 |
| Molweight | 472.497 |
| MonoisotopicMass | 472.039893 |
| CLogP | 1.1752 |
| CLogS | -4.681 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 342.96 |
| Relative PSA | 0.42533 |
| PolarSurfaceArea | 183.12 |
| Druglikeness | 4.8829 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.6875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[4-[(Z)-[3-[(Z)-[4-(carboxymethoxy)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid | 2 - 2-[4-[(Z)-[3-[(Z)-[4-(carboxymethoxy)phenyl]methylideneamino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
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