2-chloranyl-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-methylsulfonyl-benzamide

Systemtic Name: 2-chloranyl-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-methylsulfonyl-benzamide Openeye Name: 2-chloro-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-methylsulfonyl-benzamide CAS Name: 2-chloro-N-[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]-4-methylsulfonylbenzamide IUPAC Name: 2-chloro-N-(2-hept-3-ynylsulfanyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzamide Traditional Name: 2-chloro-N-[2-(hept-3-ynylthio)-1,3-benzothiazol-6-yl]-4-mesyl-benzamide Formula: C22H21ClN2O3S3 MolecularWeight: 493.06174

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Descriptors Computed from Structure

Canonical SMILES:

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl

Isomeric SMILES

CCCC#CCCSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl

InChI

InChI=1S/C22H21ClN2O3S3/c1-3-4-5-6-7-12-29-22-25-19-11-8-15(13-20(19)30-22)24-21(26)17-10-9-16(14-18(17)23)31(2,27)28/h8-11,13-14H,3-4,7,12H2,1-2H3,(H,24,26)