1,3-benzothiazol-2-ylmethyl-[(5S)-3-(dimethylcarbamoyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]azanium

Systemtic Name: 1,3-benzothiazol-2-ylmethyl-[(5S)-3-(dimethylcarbamoyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]azanium Openeye Name: [(5S)-1-allyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]-(1,3-benzothiazol-2-ylmethyl)ammonium CAS Name: 1,3-benzothiazol-2-ylmethyl-[(5S)-3-[dimethylamino(oxo)methyl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]ammonium IUPAC Name: 1,3-benzothiazol-2-ylmethyl-[(5S)-3-(dimethylcarbamoyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]azanium Traditional Name: [(5S)-1-allyl-3-(dimethylcarbamoyl)-4,5,6,7-tetrahydroindazol-5-yl]-(1,3-benzothiazol-2-ylmethyl)ammonium Formula: C21H26N5OS+ MolecularWeight: 396.52904

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C1=NN(C2=C1CC(CC2)[NH2+]CC3=NC4=CC=CC=C4S3)CC=C

Isomeric SMILES

CN(C)C(=O)C1=NN(C2=C1C[C@H](CC2)[NH2+]CC3=NC4=CC=CC=C4S3)CC=C

InChI

InChI=1S/C21H25N5OS/c1-4-11-26-17-10-9-14(12-15(17)20(24-26)21(27)25(2)3)22-13-19-23-16-7-5-6-8-18(16)28-19/h4-8,14,22H,1,9-13H2,2-3H3/p+1/t14-/m0/s1