tert-butyl 3-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propanoate

Systemtic Name: tert-butyl 3-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)amino]-3-oxidanylidene-propanoate Openeye Name: tert-butyl 3-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)amino]-3-oxo-propanoate CAS Name: 3-[[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]amino]-3-oxopropanoic acid tert-butyl ester IUPAC Name: tert-butyl 3-[(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)amino]-3-oxopropanoate Traditional Name: 3-[[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]amino]-3-keto-propionic acid tert-butyl ester Formula: C21H26N2O3S2 MolecularWeight: 418.57274

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)CC(=O)OC(C)(C)C

Isomeric SMILES

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)CC(=O)OC(C)(C)C

InChI

InChI=1S/C21H26N2O3S2/c1-5-6-7-8-9-12-27-20-23-16-11-10-15(13-17(16)28-20)22-18(24)14-19(25)26-21(2,3)4/h10-11,13H,5-6,9,12,14H2,1-4H3,(H,22,24)