(E)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichloro-5-nitrophenyl)prop-2-enenitrile

Formula:C16H7N3O2Cl2S Mutagenic:none Tumorigenic:high Reproductive Effective:low (E)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichloro-5-nitrophenyl)prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichloro-5-nitrophenyl)prop-2-enenitrile
MolecularFormula	C16H7N3O2Cl2S
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c(c(Cl)c1)cc([N+]([O-])=O)c1Cl
InChI	InChI=1S/C16H7Cl2N3O2S/c17-11-7-12(18)14(21(22)23)6-9(11)5-10(8-19)16-20-13-3-1-2-4-15(13)24-16/h1-7H
InChIK	NDFUISXJUYEXRT-UHFFFAOYSA-N
TotalMolweight	376.223
Molweight	376.223
MonoisotopicMass	374.963601
CLogP	3.6302
CLogS	-5.825
H Acceptors	5
TotalSurfaceArea	263.25
Relative PSA	0.28608
PolarSurfaceArea	110.74
Druglikeness	-8.1186
Mutagenic	none
Tumorigenic	high
Reproductive Effective	low
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	24
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	15
Sp3Atoms	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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