Chemical : (2R,4R)-3-Benzoyl-4-[2-(methylsulfanyl)ethyl]-2-phenyl-1,3-oxazolidin-5-one
Casrn : 649723-61-5 |
MolName : (2R,4R)-3-Benzoyl-4-[2-(methylsulfanyl)ethyl]-2-phenyl-1,3-oxazolidin-5-one |
MolecularFormula : C19H19NO3S |
Smiles : CSCC[C@H](C(O[C@@H]1c2ccccc2)=O)N1C(c1ccccc1)=O |
InChI : InChI=1S/C19H19NO3S/c1-24-13-12-16-19(22)23-18(15-10-6-3-7-11-15)20(16)17(21)14-8-4-2-5-9-14/h2-11,16,18H,12-13H2,1H3/t16-,18+/m1/s1 |
InChIK : VKXIYTUSLWFMCW-AEFFLSMTSA-N |
CanonicalSyTyLFy : ff39f3301f4a8d00 |
TotalMolweight : 341.43 |
Molweight : 341.43 |
MonoisotopicMass : 341.108564 |
CLogP : 2.9873 |
CLogS : -3.542 |
H Acceptors : 4 |
TotalSurfaceArea : 257.59 |
Relative PSA : 0.22175 |
PolarSurfaceArea : 71.91 |
Druglikeness : 2.5844 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45833 |
Molecula Flexibility : 0.46799 |
Molecular Complexity : 0.82043 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
2 Click to Load Molecule - (2R,4R)-3-Benzoyl-4-[2-(methylsulfanyl)ethyl]-2-phenyl-1,3-oxazolidin-5-one
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