Chemical : (1E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylpropan-1-imine
Casrn : 61185-83-9 |
MolName : (1E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylpropan-1-imine |
MolecularFormula : C23H20N2S |
Smiles : CC(/C=N/c(cc1)ccc1-c1nc(ccc(C)c2)c2s1)c1ccccc1 |
InChI : InChI=1S/C23H20N2S/c1-16-8-13-21-22(14-16)26-23(25-21)19-9-11-20(12-10-19)24-15-17(2)18-6-4-3-5-7-18/h3-15,17H,1-2H3/t17-/m0/s1 |
InChIK : OVZWADIHXIQOJL-KRWDZBQOSA-N |
CanonicalSyTyLFy : 7d1d029a875cc930 |
TotalMolweight : 356.492 |
Molweight : 356.492 |
MonoisotopicMass : 356.134718 |
CLogP : 5.3242 |
CLogS : -5.318 |
H Acceptors : 2 |
TotalSurfaceArea : 283.86 |
Relative PSA : 0.15092 |
PolarSurfaceArea : 53.49 |
Druglikeness : 1.5825 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.65385 |
Molecula Flexibility : 0.42211 |
Molecular Complexity : 0.76987 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 21 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
2 Click to Load Molecule - (1E)-N-[4-(6-Methyl-1,3-benzothiazol-2-yl)phenyl]-2-phenylpropan-1-imine
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