3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-6-chloranyl-1,3-benzoxazol-2-one

Systemtic Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-6-chloranyl-1,3-benzoxazol-2-one Openeye Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxo-propyl]-6-chloro-1,3-benzoxazol-2-one CAS Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazin-4-iumyl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one IUPAC Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-oxopropyl]-6-chloro-1,3-benzoxazol-2-one Traditional Name: 3-[3-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-3-keto-propyl]-6-chloro-1,3-benzoxazol-2-one Formula: C22H22ClN4O3S+ MolecularWeight: 457.95308

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCN4C5=C(C=C(C=C5)Cl)OC4=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC3=CC=CC=C3S2)C(=O)CCN4C5=C(C=C(C=C5)Cl)OC4=O

InChI

InChI=1S/C22H21ClN4O3S/c23-15-5-6-17-18(13-15)30-22(29)27(17)8-7-21(28)26-11-9-25(10-12-26)14-20-24-16-3-1-2-4-19(16)31-20/h1-6,13H,7-12,14H2/p+1