Free Chemical Databases
-
[Synonyms]
NSC606918
[Structure]
[ Properties Computed from Structure]
Molecular Weight 356.35588 [g/mol] Molecular Formula C16H12N4O4S XLogP 4.5 H-Bond Donor 1 H-Bond Acceptor 7 Rotatable Bond Count 4 Exact Mass 356.057926 MonoIsotopic Mass 356.057926 Topological Polar Surface Area 108 Heavy Atom Count 25 Formal Charge 0 Complexity 569 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 2 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-[2-[(4-nitrophenyl)methylidenehydrazinylidene]-1,
3-benzothiazol-3-yl]acetic acid
Canonical SMILES: C1=CC=C2C(=C1)N(C(=NN=CC3=CC=C(C=C3)[N+](=O)[O-])S2)CC(=O)O
InChI: InChI=1/C16H12N4O4S/c21-15(22)10-19-13-3-1-2-4-14(13)25-16(19)18-17-9-
11-5-7-12(8-6-11)20(23)24/h1-9H,10H2,(H,21,22)/f/h21H
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