methyl 6-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]hexanoate

Systemtic Name: methyl 6-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]hexanoate Openeye Name: methyl 6-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]hexanoate CAS Name: 6-[[[[(2S)-2-(1,3-benzothiazol-2-ylamino)-1-oxopropyl]hydrazo]-sulfanylidenemethyl]amino]hexanoic acid methyl ester IUPAC Name: methyl 6-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]carbamothioylamino]hexanoate Traditional Name: 6-[[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]thiocarbamoylamino]hexanoic acid methyl ester Formula: C18H25N5O3S2 MolecularWeight: 423.5528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NNC(=S)NCCCCCC(=O)OC)NC1=NC2=CC=CC=C2S1

Isomeric SMILES

C[C@@H](C(=O)NNC(=S)NCCCCCC(=O)OC)NC1=NC2=CC=CC=C2S1

InChI

InChI=1S/C18H25N5O3S2/c1-12(20-18-21-13-8-5-6-9-14(13)28-18)16(25)22-23-17(27)19-11-7-3-4-10-15(24)26-2/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,20,21)(H,22,25)(H2,19,23,27)/t12-/m0/s1