3-[3-[azanyl(ethylsulfanyl)methyl]pyridin-4-yl]sulfanyl-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-cyclopentyloxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[3-[azanyl(ethylsulfanyl)methyl]pyridin-4-yl]sulfanyl-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-cyclopentyloxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[3-[amino(ethylsulfanyl)methyl]-4-pyridyl]sulfanyl]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(cyclopentoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[3-[amino-(ethylthio)methyl]-4-pyridinyl]thio]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-cyclopentyloxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[3-[amino(ethylsulfanyl)methyl]pyridin-4-yl]sulfanyl-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[3-[amino-(ethylthio)methyl]-4-pyridyl]thio]-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-cyclopentyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C25H29N7O5S4 MolecularWeight: 635.80166

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Descriptors Computed from Structure

Canonical SMILES:

CCSC(C1=C(C=CN=C1)SC2=C(N3C(C(C3=O)NC(=O)C(=NOC4CCCC4)C5=CSC(=N5)N)SC2)C(=O)O)N

Isomeric SMILES

CCSC(C1=C(C=CN=C1)SC2=C(N3C(C(C3=O)NC(=O)/C(=N/OC4CCCC4)/C5=CSC(=N5)N)SC2)C(=O)O)N

InChI

InChI=1S/C25H29N7O5S4/c1-2-38-20(26)13-9-28-8-7-15(13)41-16-11-39-23-18(22(34)32(23)19(16)24(35)36)30-21(33)17(14-10-40-25(27)29-14)31-37-12-5-3-4-6-12/h7-10,12,18,20,23H,2-6,11,26H2,1H3,(H2,27,29)(H,30,33)(H,35,36)/b31-17+