2-[3-[[4,5,7-tris(fluoranyl)-1,3-benzothiazol-2-yl]methyl]indol-1-yl]ethanoic acid hydrate

Systemtic Name: 2-[3-[[4,5,7-tris(fluoranyl)-1,3-benzothiazol-2-yl]methyl]indol-1-yl]ethanoic acid hydrate Openeye Name: 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid hydrate CAS Name: 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1-indolyl]acetic acid hydrate IUPAC Name: 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid hydrate Traditional Name: 2-[3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]indol-1-yl]acetic acid hydrate Formula: C18H13F3N2O3S MolecularWeight: 394.36763

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F.O

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2CC(=O)O)CC3=NC4=C(C(=CC(=C4S3)F)F)F.O

InChI

InChI=1S/C18H11F3N2O2S.H2O/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13;/h1-4,6-7H,5,8H2,(H,24,25);1H2