N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(phenylmethyl)sulfonyl-butanamide

Systemtic Name: N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(phenylmethyl)sulfonyl-butanamide Openeye Name: 4-benzylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide CAS Name: N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(phenylmethyl)sulfonylbutanamide IUPAC Name: 4-benzylsulfonyl-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide Traditional Name: 4-benzylsulfonyl-N-(6-nitro-3-propargyl-1,3-benzothiazol-2-ylidene)butyramide Formula: C21H19N3O5S2 MolecularWeight: 457.52266

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Descriptors Computed from Structure

Canonical SMILES:

C#CCN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C#CCN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H19N3O5S2/c1-2-12-23-18-11-10-17(24(26)27)14-19(18)30-21(23)22-20(25)9-6-13-31(28,29)15-16-7-4-3-5-8-16/h1,3-5,7-8,10-11,14H,6,9,12-13,15H2