S-[3-[(2-azanyl-3-prop-2-enylsulfanyl-propanoyl)amino]-3-oxidanylidene-2-(phenylmethyl)propyl] benzenecarbothioate

Systemtic Name: S-[3-[(2-azanyl-3-prop-2-enylsulfanyl-propanoyl)amino]-3-oxidanylidene-2-(phenylmethyl)propyl] benzenecarbothioate Openeye Name: S-[3-[(3-allylsulfanyl-2-amino-propanoyl)amino]-2-benzyl-3-oxo-propyl] benzenecarbothioate CAS Name: benzenecarbothioic acid S-[3-[[2-amino-1-oxo-3-(prop-2-enylthio)propyl]amino]-3-oxo-2-(phenylmethyl)propyl] ester IUPAC Name: S-[3-[(2-amino-3-prop-2-enylsulfanylpropanoyl)amino]-2-benzyl-3-oxopropyl] benzenecarbothioate Traditional Name: thiobenzoic acid S-[3-[[3-(allylthio)-2-amino-propanoyl]amino]-2-benzyl-3-keto-propyl] ester Formula: C23H26N2O3S2 MolecularWeight: 442.59414

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Descriptors Computed from Structure

Canonical SMILES:

C=CCSCC(C(=O)NC(=O)C(CC1=CC=CC=C1)CSC(=O)C2=CC=CC=C2)N

Isomeric SMILES

C=CCSCC(C(=O)NC(=O)C(CC1=CC=CC=C1)CSC(=O)C2=CC=CC=C2)N

InChI

InChI=1S/C23H26N2O3S2/c1-2-13-29-16-20(24)22(27)25-21(26)19(14-17-9-5-3-6-10-17)15-30-23(28)18-11-7-4-8-12-18/h2-12,19-20H,1,13-16,24H2,(H,25,26,27)