Chemical : (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
Casrn : 5480-21-7 |
MolName : (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate |
MolecularFormula : C32H26N2O3S |
Smiles : COc1ccc(C=C2c3nc4ccccc4c(C(OCc4csc(-c5ccccc5)n4)=O)c3CCC2)cc1 |
InChI : InChI=1S/C32H26N2O3S/c1-36-25-16-14-21(15-17-25)18-23-10-7-12-27-29(26-11-5-6-13-28(26)34-30(23)27)32(35)37-19-24-20-38-31(33-24)22-8-3-2-4-9-22/h2-6,8-9,11,13-18,20H,7,10,12,19H2,1H3 |
InChIK : IRXFIHDHMGSEEO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 85a202230e076416 |
TotalMolweight : 518.635 |
Molweight : 518.635 |
MonoisotopicMass : 518.166413 |
CLogP : 6.6534 |
CLogS : -6.633 |
H Acceptors : 5 |
TotalSurfaceArea : 396.86 |
Relative PSA : 0.18984 |
PolarSurfaceArea : 89.55 |
Druglikeness : 2.95E-04 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55263 |
Molecula Flexibility : 0.37048 |
Molecular Complexity : 0.93566 |
Fragments : 1 |
Non HAtoms : 38 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 27 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
2 Click to Load Molecule - (2-phenyl-1,3-thiazol-4-yl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
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