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1000018 52 9 | Cheminformatics

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
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
100016-58-8nonehighnoneC19H19NO5341.3621.8385
100-56-1highlowlowC6H5ClHg313.149-2.3575
100033-28-1lownonehighC6H9N7179.186-2.3035
1000-82-4lowhighhighC2H6N2O290.08160.41759
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
100-41-4highhighhighC8H10106.167-2.68
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
1000018-56-3nonenonenoneC7H4N3O2Br242.032-0.39052
1000-28-8nonenonenoneC6H3OF11300.067-44.343
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
100-40-3nonenonehighC8H12108.183-9.1684
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000339-24-1nonenonenoneC7H4NOF137.113-7.3916
1000-86-8nonenonenoneC7H1296.1723-10.397
100-70-9nonenonenoneC6H4N2104.112-6.0498
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
100-81-2nonenonenoneC8H11N121.182-2.1005
10000-42-7highhighlowC20H18N4O3362.388-5.7793
1000025-59-1nonenonenoneC14H11O3Cl262.691-1.449
1000304-40-4nonenonenoneC11H17NO179.2622.2651
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100021-85-0nonehighhighH3O4P.C16H32O2.C2H8N2256.428-25.216
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100008-90-0nonenonenoneC12H11N3O3245.237-1.9187
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
100021-46-3nonenonenoneC9H11NO2165.191-3.1955
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-48-1nonenonenoneC6H4N2104.112-6.0498
100-63-0highhighnoneC6H8N2108.144-4.3224
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
10001-51-1nonenonenoneC9H18N2O170.2555.9677
100-61-8highnonenoneC7H9N107.155-0.23765
1000-30-2nonenonehighC9H16O140.225-7.4662
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000-63-1nonenonehighC8H18O130.23-19.78
1000339-36-5nonenonenoneC16H19NO3S305.397-3.4866
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100010-21-7nonenonenoneC14H21NO219.327-4.2999
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-69-6nonenonenoneC7H7N105.14-4.4598
100-20-9highnonelowC8H4O2Cl2203.024-10.706
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
1000339-29-6nonenonenoneC14H15N2OBr307.19-5.8756
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
1000018-26-7nonenonenoneC16H23NO3277.363-15.052
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136