2-[(E)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole

Formula:C21H13N5O2S Mutagenic:high Tumorigenic:high Reproductive Effective:none 2-[(E)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole is a drug-like molecule.

MolName	2-[(E)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
MolecularFormula	C21H13N5O2S
Smiles	[O-][N+](c1ccc(/C=C(\c2nc(cccc3)c3s2)/n2nnc3c2cccc3)cc1)=O
InChI	InChI=1S/C21H13N5O2S/c27-26(28)15-11-9-14(10-12-15)13-19(21-22-17-6-2-4-8-20(17)29-21)25-18-7-3-1-5-16(18)23-24-25/h1-13H
InChIK	NTWUSEHHYJRZOU-UHFFFAOYSA-N
TotalMolweight	399.433
Molweight	399.433
MonoisotopicMass	399.078995
CLogP	3.6492
CLogS	-6.545
H Acceptors	7
TotalSurfaceArea	291.78
Relative PSA	0.31037
PolarSurfaceArea	117.66
Druglikeness	-6.7814
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.44828
Fragments	1
Non HAtoms	29
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	24
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	4
AcidicOxygens	1
StereoCon

Click to Load Molecule:

1 - 2-[(E)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole | 2 - 2-[(E)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole

Request More Details | 2-[(E)-1-(benzotriazol-1-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments