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2-[({5-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}amino)carbonyl]benzoic acid

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2-[({5-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}amino)carbonyl]benzoic acid
SpectraBase Compound ID KgVpuU4zIMh
InChI InChI=1S/C18H13N5O3S2/c24-15(10-5-1-2-6-11(10)16(25)26)21-17-22-23-18(28-17)27-9-14-19-12-7-3-4-8-13(12)20-14/h1-8H,9H2,(H,19,20)(H,25,26)(H,21,22,24)
InChIKey NRPQLUBRYIWGAQ-UHFFFAOYSA-N
Mol Weight 411.45 g/mol
Molecular Formula C18H13N5O3S2
Exact Mass 411.045982 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 30WbbZczfG2
Name 2-[({5-[(1H-benzimidazol-2-ylmethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}amino)carbonyl]benzoic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 411.045981644 u
Formula C18H13N5O3S2
InChI InChI=1S/C18H13N5O3S2/c24-15(10-5-1-2-6-11(10)16(25)26)21-17-22-23-18(28-17)27-9-14-19-12-7-3-4-8-13(12)20-14/h1-8H,9H2,(H,19,20)(H,25,26)(H,21,22,24)
InChIKey NRPQLUBRYIWGAQ-UHFFFAOYSA-N
Molecular Weight 411.454 g/mol
SMILES N1C=2C=CC=CC2N=C1CSC=1SC(=NN1)NC(C=1C(C(=O)O)=CC=CC1)=O