Chemical : 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
Casrn : 909-63-7 |
MolName : 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C23H25N2S2 |
Smiles : CCC(C=C1Sc(cccc2)c2N1CC)=Cc1[n+](CC)c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C23H25N2S2.HI/c1-4-17(15-22-24(5-2)18-11-7-9-13-20(18)26-22)16-23-25(6-3)19-12-8-10-14-21(19)27-23;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1 |
InChIK : WWXXZRSESCDLJO-UHFFFAOYSA-M |
CanonicalSyTyLFy : ce910ad94e210b29 |
TotalMolweight : 520.497 |
Molweight : 393.598 |
MonoisotopicMass : 393.145913 |
CLogP : 1.8415 |
CLogS : -5.594 |
H Acceptors : 2 |
TotalSurfaceArea : 302.63 |
Relative PSA : 0.14592 |
PolarSurfaceArea : 60.66 |
Druglikeness : 3.058 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.48148 |
Molecula Flexibility : 0.34098 |
Molecular Complexity : 0.87651 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 8 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
2 Click to Load Molecule - 3-Ethyl-2-{2-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-1,3-benzothiazol-3-ium iodide
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