Chemical : Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
Casrn : 63815-95-2 |
MolName : Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1) |
MolecularFormula : I.C28H33N2O4S2 |
Smiles : CCC(C=C1Sc(cc(c(C)c2)OC)c2N1CC)=Cc1[n+](CCC(O)=O)c(cc(C)c(OC)c2)c2s1.[I-] |
InChI : InChI=1S/C28H32N2O4S2.HI/c1-7-19(13-26-29(8-2)20-11-17(3)22(33-5)15-24(20)35-26)14-27-30(10-9-28(31)32)21-12-18(4)23(34-6)16-25(21)36-27;/h11-16H,7-10H2,1-6H3;1H |
InChIK : MSHWWNISDBKPTN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8d337cb2a9299f9e |
TotalMolweight : 652.612 |
Molweight : 525.712 |
MonoisotopicMass : 525.188173 |
CLogP : 1.5674 |
CLogS : -6.063 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 397.27 |
Relative PSA : 0.2273 |
PolarSurfaceArea : 116.42 |
Druglikeness : 3.3031 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.47222 |
Molecula Flexibility : 0.36904 |
Molecular Complexity : 0.94855 |
Fragments : 2 |
Non HAtoms : 36 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 9 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 15 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
2 Click to Load Molecule - Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
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