(E)-3-(4-iodophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
Formula:C25H13N2O2IS
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-(4-iodophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-(4-iodophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile |
| MolecularFormula | C25H13N2O2IS |
| Smiles | N#C/C(/c1nc(C2=Cc(c3ccccc3cc3)c3OC2=O)cs1)=C\c(cc1)ccc1I |
| InChI | InChI=1S/C25H13IN2O2S/c26-18-8-5-15(6-9-18)11-17(13-27)24-28-22(14-31-24)21-12-20-19-4-2-1-3-16(19)7-10-23(20)30-25(21)29/h1-12,14H |
| InChIK | MFSUNJCVCQUOJY-UHFFFAOYSA-N |
| TotalMolweight | 532.356 |
| Molweight | 532.356 |
| MonoisotopicMass | 531.974246 |
| CLogP | 4.9412 |
| CLogS | -7.016 |
| H Acceptors | 4 |
| TotalSurfaceArea | 333.74 |
| Relative PSA | 0.20354 |
| PolarSurfaceArea | 91.22 |
| Druglikeness | -0.8118 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.54839 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - (E)-3-(4-iodophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(4-iodophenyl)-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
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