(5Z)-3-(azepan-1-ium-1-ylmethyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Formula:C17H19N2OCl2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(5Z)-3-(azepan-1-ium-1-ylmethyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is a drug-like molecule.
| MolName | (5Z)-3-(azepan-1-ium-1-ylmethyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
| MolecularFormula | C17H19N2OCl2S2 |
| Smiles | O=C(/C(/S1)=C/c(ccc(Cl)c2)c2Cl)N(C[NH+]2CCCCCC2)C1=S |
| InChI | InChI=1S/C17H18Cl2N2OS2/c18-13-6-5-12(14(19)10-13)9-15-16(22)21(17(23)24-15)11-20-7-3-1-2-4-8-20/h5-6,9-10H,1-4,7-8,11H2/p+1 |
| InChIK | ICKNZMQOKFNKBU-UHFFFAOYSA-O |
| TotalMolweight | 402.389 |
| Molweight | 402.389 |
| MonoisotopicMass | 401.031582 |
| CLogP | 1.6936 |
| CLogS | -5.788 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 300.72 |
| Relative PSA | 0.26493 |
| PolarSurfaceArea | 82.14 |
| Druglikeness | -2.7106 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Amides | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - (5Z)-3-(azepan-1-ium-1-ylmethyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | 2 - (5Z)-3-(azepan-1-ium-1-ylmethyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
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