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C18H10N2O3ClS2 | Cheminformatics
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(6E)-6-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one

Molecular Formula : C18H10N2O3ClS2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
(6E)-6-[(4-chlorophenyl)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-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-[1,3]thiazolo[2,3-b][1,3]thiazol-4-ium-5-one

MolecularFormula : C18H10N2O3ClS2

Smiles : [O-][N+](c1cccc(-c2csc(S/C3=C/c(cc4)ccc4Cl)[n+]2C3=O)c1)=O

InChI : InChI=1S/C18H10ClN2O3S2/c19-13-6-4-11(5-7-13)8-16-17(22)20-15(10-25-18(20)26-16)12-2-1-3-14(9-12)21(23)24/h1-10H/q+1

InChIK : FHCJBAWEUMKLHQ-UHFFFAOYSA-N

TotalMolweight : 401.873

Molweight : 401.873

MonoisotopicMass : 400.982135

CLogP : 0.3675

CLogS : -6.731

H Acceptors : 5

TotalSurfaceArea : 271.56

Relative PSA : 0.30958

PolarSurfaceArea : 120.31

Druglikeness : -4.0517

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : tert. immonium; aromatic nitro

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 8

Electronegative Atoms : 8

Rotatable Bond : 3

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 2

Symmetricatoms : 2

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

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