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

Systemtic Name: N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(phenylmethyl)sulfonyl-butanamide Openeye Name: N-(3-allyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-benzylsulfonyl-butanamide CAS Name: N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(phenylmethyl)sulfonylbutanamide IUPAC Name: 4-benzylsulfonyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide Traditional Name: N-(3-allyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-benzylsulfonyl-butyramide Formula: C21H21N3O5S2 MolecularWeight: 459.53854

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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/C21H21N3O5S2/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/h2-5,7-8,10-11,14H,1,6,9,12-13,15H2