Chemical : 5-(Ethanesulfonyl)-4-phenyl-1,3-thiazol-2-amine
Casrn : 1000018-52-9 |
MolName : 5-(Ethanesulfonyl)-4-phenyl-1,3-thiazol-2-amine |
MolecularFormula : C11H12N2O2S2 |
Smiles : CCS(c1c(-c2ccccc2)nc(N)s1)(=O)=O |
InChI : InChI=1S/C11H12N2O2S2/c1-2-17(14,15)10-9(13-11(12)16-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13) |
InChIK : BSQNFSFLIVVYJJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2016de4172b21b5d |
TotalMolweight : 268.36 |
Molweight : 268.36 |
MonoisotopicMass : 268.034018 |
CLogP : 2.0615 |
CLogS : -3.869 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 190.84 |
Relative PSA : 0.39394 |
PolarSurfaceArea : 109.67 |
Druglikeness : 1.3179 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52941 |
Molecula Flexibility : 0.51346 |
Molecular Complexity : 0.77687 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |