7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H37FN7O10S2+ — CID 78108546

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 78108546) has the molecular formula C33H37FN7O10S2+ and a molecular weight of 774.83 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 78108546
• Molecular Formula: C33H37FN7O10S2+
• Molecular Weight: 774.83 g/mol
• Exact Mass: 774.20
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1cc(C[N+]2(CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c5csc(N)n5)C4SC3)CCCC2)c(=O)c2cc(F)c(O)c(O)c21
• InChI: InChI=1S/C33H36FN7O10S2/c1-4-39-10-15(24(42)17-9-18(34)25(43)26(44)23(17)39)11-41(7-5-6-8-41)12-16-13-52-29-21(28(46)40(29)22(16)30(47)48)37-27(45)20(19-14-53-32(35)36-19)38-51-33(2,3)31(49)50/h9-10,14,21,29H,4-8,11-13H2,1-3H3,(H6-,35,36,37,38,42,43,44,45,47,48,49,50)/p+1
• InChIKey: XAXBVUJBKDFBOO-UHFFFAOYSA-O
• XLogP: 1.74
• TPSA: 246.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.83
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 78108546) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1cc(C[N+]2(CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c5csc(N)n5)C4SC3)CCCC2)c(=O)c2cc(F)c(O)c(O)c21.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XAXBVUJBKDFBOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H36FN7O10S2/c1-4-39-10-15(24(42)17-9-18(34)25(43)26(44)23(17)39)11-41(7-5-6-8-41)12-16-13-52-29-21(28(46)40(29)22(16)30(47)48)37-27(45)20(19-14-53-32(35)36-19)38-51-33(2,3)31(49)50/h9-10,14,21,29H,4-8,11-13H2,1-3H3,(H6-,35,36,37,38,42,43,44,45,47,48,49,50)/p+1.

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 774.83 g/mol, XLogP of 1.74, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6-fluoro-7,8-dihydroxy-4-oxoquinolin-3-yl)methyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 78108546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).