2-[3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
Formula:C27H27N5O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile is a drug-like molecule.
| MolName | 2-[3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile |
| MolecularFormula | C27H27N5O2S |
| Smiles | N#CCn1c(cccc2)c2c(/C=C(/C(N2CCCN3CCOCC3)=O)\S/C2=N/c2ccccc2)c1 |
| InChI | InChI=1S/C27H27N5O2S/c28-11-14-31-20-21(23-9-4-5-10-24(23)31)19-25-26(33)32(13-6-12-30-15-17-34-18-16-30)27(35-25)29-22-7-2-1-3-8-22/h1-5,7-10,19-20H,6,12-18H2 |
| InChIK | JSEFYGRBVFJCGA-UHFFFAOYSA-N |
| TotalMolweight | 485.61 |
| Molweight | 485.61 |
| MonoisotopicMass | 485.188545 |
| CLogP | 2.9798 |
| CLogS | -4.106 |
| H Acceptors | 7 |
| TotalSurfaceArea | 375.13 |
| Relative PSA | 0.21211 |
| PolarSurfaceArea | 99.16 |
| Druglikeness | 0.66577 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile | 2 - 2-[3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
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