Propanoic acid, 2-[[2-(1,3-benzothiazol-2-ylthio)acetyl]amino]-3-[(phenylmethyl)thio]-, methyl ester

SpectraBase Compound ID	BosopLXDDG6
InChI	InChI=1S/C20H20N2O3S3/c1-25-19(24)16(12-26-11-14-7-3-2-4-8-14)21-18(23)13-27-20-22-15-9-5-6-10-17(15)28-20/h2-10,16H,11-13H2,1H3,(H,21,23)
InChIKey	OCAIADAWHUKGSC-UHFFFAOYSA-N Google Search
Mol Weight	432.57 g/mol
Molecular Formula	C20H20N2O3S3
Exact Mass	432.063606 g/mol

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SpectraBase Spectrum ID	Ebt2ebTH20S
Name	Propanoic acid, 2-[[2-(1,3-benzothiazol-2-ylthio)acetyl]amino]-3-[(phenylmethyl)thio]-, methyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	432.063606031 u
Formula	C20H20N2O3S3
InChI	InChI=1S/C20H20N2O3S3/c1-25-19(24)16(12-26-11-14-7-3-2-4-8-14)21-18(23)13-27-20-22-15-9-5-6-10-17(15)28-20/h2-10,16H,11-13H2,1H3,(H,21,23)
InChIKey	OCAIADAWHUKGSC-UHFFFAOYSA-N
Molecular Weight	432.571 g/mol
SMILES	C=1C(=CC=CC1)CSCC(NC(CSC1=NC2=C(S1)C=CC=C2)=O)C(OC)=O