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C18H14N4O4S | Cheminformatics

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine

Molecular Formula : C18H14N4O4S | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine is not a drug-like molecule.

MolName : 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1,3-thiazol-2-amine

MolecularFormula : C18H14N4O4S

Smiles : [O-][N+](c1ccc(/C=N\Nc2nc(-c(cc3)cc4c3OCCO4)cs2)cc1)=O

InChI : InChI=1S/C18H14N4O4S/c23-22(24)14-4-1-12(2-5-14)10-19-21-18-20-15(11-27-18)13-3-6-16-17(9-13)26-8-7-25-16/h1-6,9-11H,7-8H2,(H,20,21)

InChIK : ULDPYJKUFWFOPI-UHFFFAOYSA-N

TotalMolweight : 382.399

Molweight : 382.399

MonoisotopicMass : 382.073576

CLogP : 5.1032

CLogS : -5.302

H Acceptors : 8

H Donors : 1

TotalSurfaceArea : 281.39

Relative PSA : 0.37215

PolarSurfaceArea : 129.8

Druglikeness : -8.4864

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 5

Symmetricatoms : 2

Aromatic Nitrogens : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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