7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyimino-ethanoyl]amino]-3-[5-(carboxymethyl)-4-(3,4-diacetyloxyphenyl)-1,3-thiazol-2-yl]-7-methanethioyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyimino-ethanoyl]amino]-3-[5-(carboxymethyl)-4-(3,4-diacetyloxyphenyl)-1,3-thiazol-2-yl]-7-methanethioyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(1-carboxycyclopropoxy)imino-acetyl]amino]-3-[5-(carboxymethyl)-4-(3,4-diacetoxyphenyl)thiazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(1-carboxycyclopropyl)oxyimino-1-oxoethyl]amino]-3-[5-(carboxymethyl)-4-(3,4-diacetyloxyphenyl)-2-thiazolyl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-carboxycyclopropyl)oxyiminoacetyl]amino]-3-[5-(carboxymethyl)-4-(3,4-diacetyloxyphenyl)-1,3-thiazol-2-yl]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 7-[[(2E)-2-(2-aminothiazol-4-yl)-2-(1-carboxycyclopropyl)oximino-acetyl]amino]-3-[5-(carboxymethyl)-4-(3,4-diacetoxyphenyl)thiazol-2-yl]-8-keto-7-thioformyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C32H26N6O13S4 MolecularWeight: 830.84124

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1=C(C=C(C=C1)C2=C(SC(=N2)C3=C(N4C(C(C4=O)(C=S)NC(=O)C(=NOC5(CC5)C(=O)O)C6=CSC(=N6)N)SC3)C(=O)O)CC(=O)O)OC(=O)C

Isomeric SMILES

CC(=O)OC1=C(C=C(C=C1)C2=C(SC(=N2)C3=C(N4C(C(C4=O)(C=S)NC(=O)/C(=N/OC5(CC5)C(=O)O)/C6=CSC(=N6)N)SC3)C(=O)O)CC(=O)O)OC(=O)C

InChI

InChI=1S/C32H26N6O13S4/c1-12(39)49-17-4-3-14(7-18(17)50-13(2)40)21-19(8-20(41)42)55-25(35-21)15-9-53-28-32(11-52,27(46)38(28)23(15)26(44)45)36-24(43)22(16-10-54-30(33)34-16)37-51-31(5-6-31)29(47)48/h3-4,7,10-11,28H,5-6,8-9H2,1-2H3,(H2,33,34)(H,36,43)(H,41,42)(H,44,45)(H,47,48)/b37-22+