2-[4-(4-bromophenyl)-3-(4-nitrophenoxy)-2,5-dihydro-1,5-benzothiazepin-2-yl]phenol

Systemtic Name: 2-[4-(4-bromophenyl)-3-(4-nitrophenoxy)-2,5-dihydro-1,5-benzothiazepin-2-yl]phenol Openeye Name: 2-[4-(4-bromophenyl)-3-(4-nitrophenoxy)-2,5-dihydro-1,5-benzothiazepin-2-yl]phenol CAS Name: 2-[4-(4-bromophenyl)-3-(4-nitrophenoxy)-2,5-dihydro-1,5-benzothiazepin-2-yl]phenol IUPAC Name: 2-[4-(4-bromophenyl)-3-(4-nitrophenoxy)-2,5-dihydro-1,5-benzothiazepin-2-yl]phenol Traditional Name: 2-[4-(4-bromophenyl)-3-(4-nitrophenoxy)-2,5-dihydro-1,5-benzothiazepin-2-yl]phenol Formula: C27H19BrN2O4S MolecularWeight: 547.41976

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)C2C(=C(NC3=CC=CC=C3S2)C4=CC=C(C=C4)Br)OC5=CC=C(C=C5)[N+](=O)[O-])O

Isomeric SMILES

C1=CC=C(C(=C1)C2C(=C(NC3=CC=CC=C3S2)C4=CC=C(C=C4)Br)OC5=CC=C(C=C5)[N+](=O)[O-])O

InChI

InChI=1S/C27H19BrN2O4S/c28-18-11-9-17(10-12-18)25-26(34-20-15-13-19(14-16-20)30(32)33)27(21-5-1-3-7-23(21)31)35-24-8-4-2-6-22(24)29-25/h1-16,27,29,31H