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

Systemtic Name: 7-[[(2E)-2-(2-azanyl-5-chloranyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-3-[3-(3-azanylpropoxymethyl)pyridin-4-yl]sulfanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[[3-(3-aminopropoxymethyl)-4-pyridyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-5-chloro-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-[[3-(3-aminopropoxymethyl)-4-pyridinyl]thio]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[3-(3-aminopropoxymethyl)pyridin-4-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-amino-5-chloro-thiazol-4-yl)-2-hydroximino-acetyl]amino]-3-[[3-(3-aminopropoxymethyl)-4-pyridyl]thio]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C21H22ClN7O6S3 MolecularWeight: 600.09068

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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)COCCCN

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)COCCCN

InChI

InChI=1S/C21H22ClN7O6S3/c22-16-12(27-21(24)38-16)13(28-34)17(30)26-14-18(31)29-15(20(32)33)11(8-36-19(14)29)37-10-2-4-25-6-9(10)7-35-5-1-3-23/h2,4,6,14,19,34H,1,3,5,7-8,23H2,(H2,24,27)(H,26,30)(H,32,33)/b28-13+