2-[4-[[4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-methyl-phenoxy]ethanoic acid

Systemtic Name: 2-[4-[[4-(6-chloranyl-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-methyl-phenoxy]ethanoic acid Openeye Name: 2-[4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-methyl-phenoxy]acetic acid CAS Name: 2-[4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-methylphenoxy]acetic acid IUPAC Name: 2-[4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-methylphenoxy]acetic acid Traditional Name: 2-[4-[[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]methyl]-2-methyl-phenoxy]acetic acid Formula: C22H24ClN3O3S MolecularWeight: 445.96226

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)CN2CCCN(CC2)C3=NC4=C(S3)C=C(C=C4)Cl)OCC(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)CN2CCCN(CC2)C3=NC4=C(S3)C=C(C=C4)Cl)OCC(=O)O

InChI

InChI=1S/C22H24ClN3O3S/c1-15-11-16(3-6-19(15)29-14-21(27)28)13-25-7-2-8-26(10-9-25)22-24-18-5-4-17(23)12-20(18)30-22/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,27,28)