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C16H9N4O2Cl3S | Cheminformatics
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4-(3-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine

Molecular Formula : C16H9N4O2Cl3S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : high |
4-(3-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine is not a drug-like molecule.

MolName : 4-(3-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine

MolecularFormula : C16H9N4O2Cl3S

Smiles : [O-][N+](c1cccc(-c2csc(N/N=C/c(c(Cl)c(cc3)Cl)c3Cl)n2)c1)=O

InChI : InChI=1S/C16H9Cl3N4O2S/c17-12-4-5-13(18)15(19)11(12)7-20-22-16-21-14(8-26-16)9-2-1-3-10(6-9)23(24)25/h1-8H,(H,21,22)

InChIK : RTGZEBQEBUTHQQ-UHFFFAOYSA-N

TotalMolweight : 427.698

Molweight : 427.698

MonoisotopicMass : 425.951177

CLogP : 6.9424

CLogS : -7.328

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 293.63

Relative PSA : 0.28853

PolarSurfaceArea : 111.34

Druglikeness : -1.2517

Mutagenic : high

Tumorigenic : high

Reproductive Effective : high

Irritant : low

Nasty Functions : aromatic nitro; imine/hydrazone of aldehyde; polyhalo aromatic ring

Shape Index : 0.57692

Fragments : 1

Non HAtoms : 26

NonCHAtoms : 10

Electronegative Atoms : 10

Rotatable Bond : 5

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

AcidicOxygens : 1

StereoCon :

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1 - 4-(3-nitrophenyl)-N-[(E)-(2,3,6-trichlorophenyl)methylideneamino]-1,3-thiazol-2-amine
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