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C18H9N2O3Cl2S2 | Cheminformatics
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(6E)-6-[(2,4-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one

Molecular Formula : C18H9N2O3Cl2S2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(6E)-6-[(2,4-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one is a drug-like molecule.

MolName : (6E)-6-[(2,4-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one

MolecularFormula : C18H9N2O3Cl2S2

Smiles : [O-][N+](c1cccc(-c2csc(S/C3=C/c(ccc(Cl)c4)c4Cl)[n+]2C3=O)c1)=O

InChI : InChI=1S/C18H9Cl2N2O3S2/c19-12-5-4-10(14(20)8-12)7-16-17(23)21-15(9-26-18(21)27-16)11-2-1-3-13(6-11)22(24)25/h1-9H/q+1

InChIK : WXOBMQBMVPTULF-UHFFFAOYSA-N

TotalMolweight : 436.318

Molweight : 436.318

MonoisotopicMass : 434.943162

CLogP : 0.9735

CLogS : -7.467

H Acceptors : 5

TotalSurfaceArea : 286.98

Relative PSA : 0.29295

PolarSurfaceArea : 120.31

Druglikeness : -4.0517

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium; aromatic nitro

Shape Index : 0.55556

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - (6E)-6-[(2,4-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one
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