3-[[3-[3-(1,3-benzothiazol-6-ylcarbonylamino)propylsulfinylmethyl]phenyl]sulfonylamino]pent-4-enoic acid

Systemtic Name: 3-[[3-[3-(1,3-benzothiazol-6-ylcarbonylamino)propylsulfinylmethyl]phenyl]sulfonylamino]pent-4-enoic acid Openeye Name: 3-[[3-[3-(1,3-benzothiazole-6-carbonylamino)propylsulfinylmethyl]phenyl]sulfonylamino]pent-4-enoic acid CAS Name: 3-[[3-[3-[[1,3-benzothiazol-6-yl(oxo)methyl]amino]propylsulfinylmethyl]phenyl]sulfonylamino]-4-pentenoic acid IUPAC Name: 3-[[3-[3-(1,3-benzothiazole-6-carbonylamino)propylsulfinylmethyl]phenyl]sulfonylamino]pent-4-enoic acid Traditional Name: 3-[[3-[3-(1,3-benzothiazole-6-carbonylamino)propylsulfinylmethyl]phenyl]sulfonylamino]pent-4-enoic acid Formula: C23H25N3O6S3 MolecularWeight: 535.6561

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Descriptors Computed from Structure

Canonical SMILES:

C=CC(CC(=O)O)NS(=O)(=O)C1=CC=CC(=C1)CS(=O)CCCNC(=O)C2=CC3=C(C=C2)N=CS3

Isomeric SMILES

C=CC(CC(=O)O)NS(=O)(=O)C1=CC=CC(=C1)CS(=O)CCCNC(=O)C2=CC3=C(C=C2)N=CS3

InChI

InChI=1S/C23H25N3O6S3/c1-2-18(13-22(27)28)26-35(31,32)19-6-3-5-16(11-19)14-34(30)10-4-9-24-23(29)17-7-8-20-21(12-17)33-15-25-20/h2-3,5-8,11-12,15,18,26H,1,4,9-10,13-14H2,(H,24,29)(H,27,28)