2-[(E)-2-(3-nitrophenyl)-1-phenylsulfanylethenyl]-1,3-benzothiazole

Formula:C21H14N2O2S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(E)-2-(3-nitrophenyl)-1-phenylsulfanylethenyl]-1,3-benzothiazole is a drug-like molecule.

MolName	2-[(E)-2-(3-nitrophenyl)-1-phenylsulfanylethenyl]-1,3-benzothiazole
MolecularFormula	C21H14N2O2S2
Smiles	[O-][N+](c1cccc(/C=C(\c2nc(cccc3)c3s2)/Sc2ccccc2)c1)=O
InChI	InChI=1S/C21H14N2O2S2/c24-23(25)16-8-6-7-15(13-16)14-20(26-17-9-2-1-3-10-17)21-22-18-11-4-5-12-19(18)27-21/h1-14H
InChIK	PQUBXLZPLQHLRP-UHFFFAOYSA-N
TotalMolweight	390.486
Molweight	390.486
MonoisotopicMass	390.049668
CLogP	4.6582
CLogS	-4.936
H Acceptors	4
TotalSurfaceArea	287.95
Relative PSA	0.27519
PolarSurfaceArea	112.25
Druglikeness	-4.0242
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.44444
Fragments	1
Non HAtoms	27
NonCHAtoms	6
Electronegative Atoms	6
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	21
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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