4-(4,4-dimethyl-2-sulfanyl-pentanoyl)-5-oxidanylidene-4H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid

Systemtic Name: 4-(4,4-dimethyl-2-sulfanyl-pentanoyl)-5-oxidanylidene-4H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid Openeye Name: 4-(4,4-dimethyl-2-sulfanyl-pentanoyl)-5-oxo-4H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid CAS Name: 4-(2-mercapto-4,4-dimethyl-1-oxopentyl)-5-oxo-4H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid IUPAC Name: 4-(4,4-dimethyl-2-sulfanylpentanoyl)-5-oxo-4H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid Traditional Name: 5-keto-4-(2-mercapto-4,4-dimethyl-pentanoyl)-4H-pyrrolo[2,1-b][1,3]thiazepine-7-carboxylic acid Formula: C16H19NO4S2 MolecularWeight: 353.45636

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(C(=O)C1C=CSC2=CC=C(N2C1=O)C(=O)O)S

Isomeric SMILES

CC(C)(C)CC(C(=O)C1C=CSC2=CC=C(N2C1=O)C(=O)O)S

InChI

InChI=1S/C16H19NO4S2/c1-16(2,3)8-11(22)13(18)9-6-7-23-12-5-4-10(15(20)21)17(12)14(9)19/h4-7,9,11,22H,8H2,1-3H3,(H,20,21)