2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Formula:C21H15N3O5S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is a drug-like molecule.
| MolName | 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid |
| MolecularFormula | C21H15N3O5S2 |
| Smiles | [O-][N+](c1ccc(Cn2c(cccc3)c3c(/C=C(/C(N3CC(O)=O)=O)\SC3=S)c2)cc1)=O |
| InChI | InChI=1S/C21H15N3O5S2/c25-19(26)12-23-20(27)18(31-21(23)30)9-14-11-22(17-4-2-1-3-16(14)17)10-13-5-7-15(8-6-13)24(28)29/h1-9,11H,10,12H2,(H,25,26) |
| InChIK | XEZIUTUOOZCCSN-UHFFFAOYSA-N |
| TotalMolweight | 453.498 |
| Molweight | 453.498 |
| MonoisotopicMass | 453.045312 |
| CLogP | 1.1352 |
| CLogS | -4.351 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 321.57 |
| Relative PSA | 0.3903 |
| PolarSurfaceArea | 165.75 |
| Druglikeness | -6.566 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
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