2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 4-nitrobenzoate hydrate

Systemtic Name: 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 4-nitrobenzoate hydrate Openeye Name: 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 4-nitrobenzoate hydrate CAS Name: 4-nitrobenzoic acid 2-(1,3-benzothiazol-2-ylthio)ethyl ester hydrate IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 4-nitrobenzoate hydrate Traditional Name: 4-nitrobenzoic acid 2-(1,3-benzothiazol-2-ylthio)ethyl ester hydrate Formula: C16H14N2O5S2 MolecularWeight: 378.42276

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-].O

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCCOC(=O)C3=CC=C(C=C3)[N+](=O)[O-].O

InChI

InChI=1S/C16H12N2O4S2.H2O/c19-15(11-5-7-12(8-6-11)18(20)21)22-9-10-23-16-17-13-3-1-2-4-14(13)24-16;/h1-8H,9-10H2;1H2