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C16H20N3O2S (5Z)-5-benzylidene-2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one | Chemryt

(5Z)-5-benzylidene-2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one

Molecular Formula : C16H20N3O2S | Mutagenic : none | Tumorigenic : none | Reproductive Effective : |

MolName : (5Z)-5-benzylidene-2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-1,3-thiazol-4-one

MolecularFormula : C16H20N3O2S

Smiles : OCC[NH+](CC1)CCN1C(S/C1=C\c2ccccc2)=NC1=O

InChI : InChI=1S/C16H19N3O2S/c20-11-10-18-6-8-19(9-7-18)16-17-15(21)14(22-16)12-13-4-2-1-3-5-13/h1-5,12,20H,6-11H2/p+1

InChIK : NBSRKEZWTDWSHY-UHFFFAOYSA-O

TotalMolweight : 318.42

Molweight : 318.42

MonoisotopicMass : 318.127622

CLogP : -0.9357

CLogS : -2.205

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 252.73

Relative PSA : 0.30182

PolarSurfaceArea : 82.64

Druglikeness : 3.9231

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Shape Index : 0.68182

Fragments : 1

Non HAtoms : 22

NonCHAtoms : 6

Electronegative Atoms : 6

Rotatable Bond : 3

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 9

Symmetricatoms : 4

Amines : 1

AlkylAmines : 1

BasicNitrogens : 2

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