2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid

Systemtic Name: 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid Openeye Name: 2-[4,5-bis(1,3-benzodioxol-5-yl)oxazol-2-yl]sulfanylbutanoic acid CAS Name: 2-[[4,5-bis(1,3-benzodioxol-5-yl)-2-oxazolyl]thio]butanoic acid IUPAC Name: 2-[[4,5-bis(1,3-benzodioxol-5-yl)-1,3-oxazol-2-yl]sulfanyl]butanoic acid Traditional Name: 2-[[4,5-bis(1,3-benzodioxol-5-yl)oxazol-2-yl]thio]butyric acid Formula: C21H17NO7S MolecularWeight: 427.42718

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)SC1=NC(=C(O1)C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCC(C(=O)O)SC1=NC(=C(O1)C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H17NO7S/c1-2-17(20(23)24)30-21-22-18(11-3-5-13-15(7-11)27-9-25-13)19(29-21)12-4-6-14-16(8-12)28-10-26-14/h3-8,17H,2,9-10H2,1H3,(H,23,24)