Chemical : (1E)-1-(3-Oxo-6,7-dihydro-5H-[1,3]thiazolo[2,3-b][1,3]thiazin-4-ium-2(3H)-ylidene)-2-phenylethan-1-olate
Casrn : 63909-95-5 |
MolName : (1E)-1-(3-Oxo-6,7-dihydro-5H-[1,3]thiazolo[2,3-b][1,3]thiazin-4-ium-2(3H)-ylidene)-2-phenylethan-1-olate |
MolecularFormula : C14H13NO2S2 |
Smiles : [O-]/C(/Cc1ccccc1)=C1/SC(SCCC2)=[N+]2C1=O |
InChI : InChI=1S/C14H13NO2S2/c16-11(9-10-5-2-1-3-6-10)12-13(17)15-7-4-8-18-14(15)19-12/h1-3,5-6H,4,7-9H2 |
InChIK : KYONXXCRBNCNIG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 31ad705a06146809 |
TotalMolweight : 291.394 |
Molweight : 291.394 |
MonoisotopicMass : 291.038769 |
CLogP : 1.0584 |
CLogS : -3.404 |
H Acceptors : 3 |
TotalSurfaceArea : 197.49 |
Relative PSA : 0.28913 |
PolarSurfaceArea : 93.74 |
Druglikeness : 0.29289 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.57895 |
Molecula Flexibility : 0.36641 |
Molecular Complexity : 0.79764 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
2 Click to Load Molecule - (1E)-1-(3-Oxo-6,7-dihydro-5H-[1,3]thiazolo[2,3-b][1,3]thiazin-4-ium-2(3H)-ylidene)-2-phenylethan-1-olate
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