3-[[5-(2-azanyl-2-azanylidene-ethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[[5-(2-azanyl-2-azanylidene-ethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[5-(2-amino-2-imino-ethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[[5-[(2-amino-2-iminoethyl)thio]-1,3,4-thiadiazol-2-yl]thio]methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[[5-[(2-amino-2-imino-ethyl)thio]-1,3,4-thiadiazol-2-yl]thio]methyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C19H21N9O5S5 MolecularWeight: 615.75234

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Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=C(S4)SCC(=N)N)C(=O)O

Isomeric SMILES

CCO/N=C(\C1=CSC(=N1)N)/C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NN=C(S4)SCC(=N)N)C(=O)O

InChI

InChI=1S/C19H21N9O5S5/c1-2-33-27-10(8-5-35-17(22)23-8)13(29)24-11-14(30)28-12(16(31)32)7(3-34-15(11)28)4-36-18-25-26-19(38-18)37-6-9(20)21/h5,11,15H,2-4,6H2,1H3,(H3,20,21)(H2,22,23)(H,24,29)(H,31,32)/b27-10+