(2S)-2-[(4-azanyl-6-oxidanylidene-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide

Systemtic Name: (2S)-2-[(4-azanyl-6-oxidanylidene-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide Openeye Name: (2S)-2-[(3-allyl-4-amino-6-oxo-1H-pyrimidin-3-ium-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide CAS Name: (2S)-2-[(4-amino-6-oxo-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)thio]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide IUPAC Name: (2S)-2-[(4-amino-6-oxo-3-prop-2-enyl-1H-pyrimidin-3-ium-2-yl)sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide Traditional Name: (2S)-2-[(3-allyl-4-amino-6-keto-1H-pyrimidin-3-ium-2-yl)thio]-N-(6-nitro-1,3-benzothiazol-2-yl)butyramide Formula: C18H19N6O4S2+ MolecularWeight: 447.51126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-])SC3=[N+](C(=CC(=O)N3)N)CC=C

Isomeric SMILES

CC[C@@H](C(=O)NC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-])SC3=[N+](C(=CC(=O)N3)N)CC=C

InChI

InChI=1S/C18H18N6O4S2/c1-3-7-23-14(19)9-15(25)21-18(23)30-12(4-2)16(26)22-17-20-11-6-5-10(24(27)28)8-13(11)29-17/h3,5-6,8-9,12H,1,4,7H2,2H3,(H3,19,20,22,25,26)/p+1/t12-/m0/s1