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

Systemtic Name: N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(phenylmethyl)sulfonyl-butanamide Openeye Name: 4-benzylsulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide CAS Name: N-[6-(methylthio)-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene]-4-(phenylmethyl)sulfonylbutanamide IUPAC Name: 4-benzylsulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide Traditional Name: 4-benzylsulfonyl-N-[6-(methylthio)-3-propargyl-1,3-benzothiazol-2-ylidene]butyramide Formula: C22H22N2O3S3 MolecularWeight: 458.61668

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC2=C(C=C1)N(C(=NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3)S2)CC#C

Isomeric SMILES

CSC1=CC2=C(C=C1)N(C(=NC(=O)CCCS(=O)(=O)CC3=CC=CC=C3)S2)CC#C

InChI

InChI=1S/C22H22N2O3S3/c1-3-13-24-19-12-11-18(28-2)15-20(19)29-22(24)23-21(25)10-7-14-30(26,27)16-17-8-5-4-6-9-17/h1,4-6,8-9,11-12,15H,7,10,13-14,16H2,2H3