2-[2-azanyl-3-(3-methyl-2-sulfanylidene-pentanoyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid

Systemtic Name: 2-[2-azanyl-3-(3-methyl-2-sulfanylidene-pentanoyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid Openeye Name: 2-[2-amino-3-(3-methyl-2-thioxo-pentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid CAS Name: 2-[2-amino-3-(3-methyl-1-oxo-2-sulfanylidenepentyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid IUPAC Name: 2-[2-amino-3-(3-methyl-2-sulfanylidenepentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid Traditional Name: 2-[2-amino-4-keto-3-(3-methyl-2-thioxo-pentanoyl)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid Formula: C17H20N2O4S2 MolecularWeight: 380.4817

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(=S)C(=O)C1C(SC2=CC=CC=C2N(C1=O)CC(=O)O)N

Isomeric SMILES

CCC(C)C(=S)C(=O)C1C(SC2=CC=CC=C2N(C1=O)CC(=O)O)N

InChI

InChI=1S/C17H20N2O4S2/c1-3-9(2)15(24)14(22)13-16(18)25-11-7-5-4-6-10(11)19(17(13)23)8-12(20)21/h4-7,9,13,16H,3,8,18H2,1-2H3,(H,20,21)