Chemical : (1,2,5-Thiadiazole-3,4-diyl)bis[(4-methoxyphenyl)methanone]
Casrn : 121239-92-7 |
MolName : (1,2,5-Thiadiazole-3,4-diyl)bis[(4-methoxyphenyl)methanone] |
MolecularFormula : C18H14N2O4S |
Smiles : COc(cc1)ccc1C(c1nsnc1C(c(cc1)ccc1OC)=O)=O |
InChI : InChI=1S/C18H14N2O4S/c1-23-13-7-3-11(4-8-13)17(21)15-16(20-25-19-15)18(22)12-5-9-14(24-2)10-6-12/h3-10H,1-2H3 |
InChIK : OPSSISWXHYLDQJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 85e4e2bf2d90dabb |
TotalMolweight : 354.385 |
Molweight : 354.385 |
MonoisotopicMass : 354.067428 |
CLogP : 2.9648 |
CLogS : -1.136 |
H Acceptors : 6 |
TotalSurfaceArea : 266.26 |
Relative PSA : 0.33193 |
PolarSurfaceArea : 106.62 |
Druglikeness : 0.89717 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.64 |
Molecula Flexibility : 0.54521 |
Molecular Complexity : 0.75547 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 4 |
Symmetricatoms : 14 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |