2-[[5-[[(E)-3-(4-dimethylaminophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]methylamino]benzoic acid

Systemtic Name: 2-[[5-[[(E)-3-(4-dimethylaminophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]methylamino]benzoic acid Openeye Name: 2-[[5-[[(E)-3-(4-dimethylaminophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]methylamino]benzoic acid CAS Name: 2-[[5-[[(E)-3-(4-dimethylaminophenyl)-1-oxoprop-2-enyl]amino]-1,3,4-thiadiazol-2-yl]methylamino]benzoic acid IUPAC Name: 2-[[5-[[(E)-3-(4-dimethylaminophenyl)prop-2-enoyl]amino]-1,3,4-thiadiazol-2-yl]methylamino]benzoic acid Traditional Name: 2-[[5-[[(E)-3-(4-dimethylaminophenyl)acryloyl]amino]-1,3,4-thiadiazol-2-yl]methylamino]benzoic acid Formula: C21H21N5O3S MolecularWeight: 423.48814

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=C(C=C1)C=CC(=O)NC2=NN=C(S2)CNC3=CC=CC=C3C(=O)O

Isomeric SMILES

CN(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=NN=C(S2)CNC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C21H21N5O3S/c1-26(2)15-10-7-14(8-11-15)9-12-18(27)23-21-25-24-19(30-21)13-22-17-6-4-3-5-16(17)20(28)29/h3-12,22H,13H2,1-2H3,(H,28,29)(H,23,25,27)/b12-9+