Chemical : 7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Casrn : 100003-85-8 |
MolName : 7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one |
MolecularFormula : C13H8N2OCl2S |
Smiles : O=C1N(C(c(cc2)ccc2Cl)=CS2)C2=NC(CCl)=C1 |
InChI : InChI=1S/C13H8Cl2N2OS/c14-6-10-5-12(18)17-11(7-19-13(17)16-10)8-1-3-9(15)4-2-8/h1-5,7H,6H2 |
InChIK : YGUARRHCBSLHCR-UHFFFAOYSA-N |
CanonicalSyTyLFy : a85bc0cae27f78ac |
TotalMolweight : 311.192 |
Molweight : 311.192 |
MonoisotopicMass : 309.973437 |
CLogP : 3.2589 |
CLogS : -4.53 |
H Acceptors : 3 |
TotalSurfaceArea : 208.79 |
Relative PSA : 0.21835 |
PolarSurfaceArea : 57.97 |
Druglikeness : 1.0858 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.63158 |
Molecula Flexibility : 0.35022 |
Molecular Complexity : 0.85449 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
2 Click to Load Molecule - 7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
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