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 |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
2 Click to Load Molecule - 7-(Chloromethyl)-3-(4-chlorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|