Chemical : (2-{2-[3-(3-Ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-en-1-ylidene]-1,3-benzothiazol-3(2H)-yl}-1-hydroxyethylidene)sulfamate--methane (1/1)
Casrn : 85006-15-1 |
MolName : (2-{2-[3-(3-Ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-en-1-ylidene]-1,3-benzothiazol-3(2H)-yl}-1-hydroxyethylidene)sulfamate--methane (1/1) |
MolecularFormula : C17H19N3O4S3.CH4 |
Smiles : CC[N+]1=C(C=C/C=C2/Sc(cccc3)c3N2CC(O)=NS([O-])(=O)=O)SCC1.C |
InChI : InChI=1S/C17H19N3O4S3.CH4/c1-2-19-10-11-25-16(19)8-5-9-17-20(12-15(21)18-27(22,23)24)13-6-3-4-7-14(13)26-17;/h3-9H,2,10-12H2,1H3,(H-,18,21,22,23,24);1H4 |
InChIK : IBFIGHVSCJYUDI-UHFFFAOYSA-N |
CanonicalSyTyLFy : c31336f66d79b1a9 |
TotalMolweight : 441.596 |
Molweight : 425.553 |
MonoisotopicMass : 425.053767 |
CLogP : -1.6783 |
CLogS : -2.22 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 288.49 |
Relative PSA : 0.34941 |
PolarSurfaceArea : 155.02 |
Druglikeness : 0.081086 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.51852 |
Molecula Flexibility : 0.37238 |
Molecular Complexity : 0.81905 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2-{2-[3-(3-Ethyl-4,5-dihydro-1,3-thiazol-3-ium-2-yl)prop-2-en-1-ylidene]-1,3-benzothiazol-3(2H)-yl}-1-hydroxyethylidene)sulfamate--methane (1/1)
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