(E)-3-(3-chlorophenyl)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enenitrile

Formula:C20H13N2ClS Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-3-(3-chlorophenyl)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-3-(3-chlorophenyl)-2-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)prop-2-enenitrile
MolecularFormula	C20H13N2ClS
Smiles	N#C/C(/c1nc(-c2c(CC3)cccc2)c3s1)=C\c1cccc(Cl)c1
InChI	InChI=1S/C20H13ClN2S/c21-16-6-3-4-13(11-16)10-15(12-22)20-23-19-17-7-2-1-5-14(17)8-9-18(19)24-20/h1-7,10-11H,8-9H2
InChIK	MSZHAOCYNYRLIG-UHFFFAOYSA-N
TotalMolweight	348.856
Molweight	348.856
MonoisotopicMass	348.048795
CLogP	5.0739
CLogS	-5.835
H Acceptors	2
TotalSurfaceArea	263.34
Relative PSA	0.17046
PolarSurfaceArea	64.92
Druglikeness	-3.3398
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.54167
Fragments	1
Non HAtoms	24
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	2
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Aromatic Nitrogens	1
StereoCon

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