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

Systemtic Name: 3-[3-(4-azanylbut-2-ynyl)pyridin-4-yl]sulfanyl-7-[[(2E)-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[[3-(4-aminobut-2-ynyl)-4-pyridyl]sulfanyl]-7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[3-(4-aminobut-2-ynyl)-4-pyridinyl]thio]-7-[[(2E)-2-(2-amino-5-chloro-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[3-(4-aminobut-2-ynyl)pyridin-4-yl]sulfanyl-7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[3-(4-aminobut-2-ynyl)-4-pyridyl]thio]-7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-hydroximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H18ClN7O5S3 MolecularWeight: 580.05952

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=C(SC(=N3)N)Cl)C(=O)O)SC4=C(C=NC=C4)CC#CCN

Isomeric SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)/C(=N/O)/C3=C(SC(=N3)N)Cl)C(=O)O)SC4=C(C=NC=C4)CC#CCN

InChI

InChI=1S/C21H18ClN7O5S3/c22-16-12(27-21(24)37-16)13(28-34)17(30)26-14-18(31)29-15(20(32)33)11(8-35-19(14)29)36-10-4-6-25-7-9(10)3-1-2-5-23/h4,6-7,14,19,34H,3,5,8,23H2,(H2,24,27)(H,26,30)(H,32,33)/b28-13+