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Methyl 2-{[({5-[(3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate

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Methyl 2-{[({5-[(3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
SpectraBase Compound ID L0yQJppo2NU
InChI InChI=1S/C21H20N4O4S2/c1-29-19(28)15-9-5-6-10-16(15)22-18(27)13-30-21-25-24-20(31-21)23-17(26)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,24,26)
InChIKey BLEIQENZVNSWMV-UHFFFAOYSA-N
Mol Weight 456.54 g/mol
Molecular Formula C21H20N4O4S2
Exact Mass 456.092597 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8PhrcJPjVFf
Name Methyl 2-{[({5-[(3-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]amino}benzoate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 456.092597484 u
Formula C21H20N4O4S2
InChI InChI=1S/C21H20N4O4S2/c1-29-19(28)15-9-5-6-10-16(15)22-18(27)13-30-21-25-24-20(31-21)23-17(26)12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H,22,27)(H,23,24,26)
InChIKey BLEIQENZVNSWMV-UHFFFAOYSA-N
Molecular Weight 456.535 g/mol
SMILES N(C1=C(C(=O)OC)C=CC=C1)C(CSC=1SC(=NN1)NC(=O)CCC1=CC=CC=C1)=O