4-[[3-(1,3-benzodioxol-5-ylamino)-3-oxidanylidene-propyl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[3-(1,3-benzodioxol-5-ylamino)-3-oxidanylidene-propyl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[3-(1,3-benzodioxol-5-ylamino)-3-oxo-propyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]thio]methyl]benzoic acid IUPAC Name: 4-[[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[3-(1,3-benzodioxol-5-ylamino)-3-keto-propyl]thio]methyl]benzoic acid Formula: C18H17NO5S MolecularWeight: 359.39628

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=O)CCSCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)CCSCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C18H17NO5S/c20-17(19-14-5-6-15-16(9-14)24-11-23-15)7-8-25-10-12-1-3-13(4-2-12)18(21)22/h1-6,9H,7-8,10-11H2,(H,19,20)(H,21,22)