3-[3-(1,3-benzothiazol-2-yl)-7-oxidanyl-4-oxidanylidene-6-propyl-chromen-2-yl]propanoic acid

Systemtic Name: 3-[3-(1,3-benzothiazol-2-yl)-7-oxidanyl-4-oxidanylidene-6-propyl-chromen-2-yl]propanoic acid Openeye Name: 3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propyl-chromen-2-yl]propanoic acid CAS Name: 3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propyl-1-benzopyran-2-yl]propanoic acid IUPAC Name: 3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-oxo-6-propylchromen-2-yl]propanoic acid Traditional Name: 3-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-4-keto-6-propyl-chromen-2-yl]propionic acid Formula: C22H19NO5S MolecularWeight: 409.45496

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C=C2C(=C1)C(=O)C(=C(O2)CCC(=O)O)C3=NC4=CC=CC=C4S3)O

Isomeric SMILES

CCCC1=C(C=C2C(=C1)C(=O)C(=C(O2)CCC(=O)O)C3=NC4=CC=CC=C4S3)O

InChI

InChI=1S/C22H19NO5S/c1-2-5-12-10-13-17(11-15(12)24)28-16(8-9-19(25)26)20(21(13)27)22-23-14-6-3-4-7-18(14)29-22/h3-4,6-7,10-11,24H,2,5,8-9H2,1H3,(H,25,26)