tert-butyl 2-azanyl-2-(3-azanyl-2-methyl-2H-1,4-benzoxazin-6-yl)-6-[(4-chlorophenyl)carbothioylamino]hexanoate

Systemtic Name: tert-butyl 2-azanyl-2-(3-azanyl-2-methyl-2H-1,4-benzoxazin-6-yl)-6-[(4-chlorophenyl)carbothioylamino]hexanoate Openeye Name: tert-butyl 2-amino-2-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-6-[(4-chlorobenzenecarbothioyl)amino]hexanoate CAS Name: 2-amino-2-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-6-[[(4-chlorophenyl)-sulfanylidenemethyl]amino]hexanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-amino-2-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-6-[(4-chlorobenzenecarbothioyl)amino]hexanoate Traditional Name: 2-amino-2-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-6-[(4-chlorothiobenzoyl)amino]hexanoic acid tert-butyl ester Formula: C26H33ClN4O3S MolecularWeight: 517.08322

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=NC2=C(O1)C=CC(=C2)C(CCCCNC(=S)C3=CC=C(C=C3)Cl)(C(=O)OC(C)(C)C)N)N

Isomeric SMILES

CC1C(=NC2=C(O1)C=CC(=C2)C(CCCCNC(=S)C3=CC=C(C=C3)Cl)(C(=O)OC(C)(C)C)N)N

InChI

InChI=1S/C26H33ClN4O3S/c1-16-22(28)31-20-15-18(9-12-21(20)33-16)26(29,24(32)34-25(2,3)4)13-5-6-14-30-23(35)17-7-10-19(27)11-8-17/h7-12,15-16H,5-6,13-14,29H2,1-4H3,(H2,28,31)(H,30,35)