Chemical : (1-Cyanoethyl)(dimethyl)silyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
Casrn : 106865-13-8 |
MolName : (1-Cyanoethyl)(dimethyl)silyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate |
MolecularFormula : C14H15N2O3ClSSi |
Smiles : CC(C#N)[Si](C)(C)OC(CN(c(c(S1)ccc2)c2Cl)C1=O)=O |
InChI : InChI=1S/C14H15ClN2O3SSi/c1-9(7-16)22(2,3)20-12(18)8-17-13-10(15)5-4-6-11(13)21-14(17)19/h4-6,9H,8H2,1-3H3/t9-/m0/s1 |
InChIK : ZELNYYSMQUPCBG-VIFPVBQESA-N |
CanonicalSyTyLFy : 7c7d1558de04d088 |
TotalMolweight : 354.889 |
Molweight : 354.889 |
MonoisotopicMass : 354.026117 |
CLogP : 2.45 |
CLogS : -4.152 |
H Acceptors : 5 |
TotalSurfaceArea : 246.72 |
Relative PSA : 0.28648 |
PolarSurfaceArea : 95.7 |
Druglikeness : -61.552 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.60519 |
Molecular Complexity : 0.82538 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
2 Click to Load Molecule - (1-Cyanoethyl)(dimethyl)silyl (4-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)acetate
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