7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[2,6-bis(azanyl)pyrimidin-4-yl]sulfanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[2,6-bis(azanyl)pyrimidin-4-yl]sulfanyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-(2,6-diaminopyrimidin-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-1-oxoethyl]amino]-3-[(2,6-diamino-4-pyrimidinyl)thio]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-(2,6-diaminopyrimidin-4-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethyloximino-acetyl]amino]-3-[(2,6-diaminopyrimidin-4-yl)thio]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C17H18N10O5S3 MolecularWeight: 538.58382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=NC(=C4)N)N)C(=O)O

Isomeric SMILES

CCO/N=C(/C1=NSC(=N1)N)\C(=O)NC2C3N(C2=O)C(=C(CS3)SC4=NC(=NC(=C4)N)N)C(=O)O

InChI

InChI=1S/C17H18N10O5S3/c1-2-32-25-8(11-24-17(20)35-26-11)12(28)23-9-13(29)27-10(15(30)31)5(4-33-14(9)27)34-7-3-6(18)21-16(19)22-7/h3,9,14H,2,4H2,1H3,(H,23,28)(H,30,31)(H2,20,24,26)(H4,18,19,21,22)/b25-8-