7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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

C35H42N7O9S2+ — CID 123440100

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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 123440100) has the molecular formula C35H42N7O9S2+ and a molecular weight of 768.89 g/mol. Its IUPAC name is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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: 123440100
• Molecular Formula: C35H42N7O9S2+
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.25
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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: C=CC12SCC(C[N+]3(Cc4cn(CC)c5cc(O)c(O)cc5c4=O)CCCC3)=C(C(=O)O)N1C(=O)C2NC(=O)C(=NOC(C)(C)CO)c1csc(N)n1
• InChI: InChI=1S/C35H41N7O9S2/c1-5-35-29(38-30(47)26(22-17-52-33(36)37-22)39-51-34(3,4)18-43)31(48)41(35)27(32(49)50)20(16-53-35)15-42(9-7-8-10-42)14-19-13-40(6-2)23-12-25(45)24(44)11-21(23)28(19)46/h5,11-13,17,29,43H,1,6-10,14-16,18H2,2-4H3,(H5-,36,37,38,39,44,45,46,47,49,50)/p+1
• InChIKey: AIEWPYCXDWJFIW-UHFFFAOYSA-O
• XLogP: 2.07
• TPSA: 229.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	2.07
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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 123440100) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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 C=CC12SCC(C[N+]3(Cc4cn(CC)c5cc(O)c(O)cc5c4=O)CCCC3)=C(C(=O)O)N1C(=O)C2NC(=O)C(=NOC(C)(C)CO)c1csc(N)n1.

What is the InChIKey of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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 AIEWPYCXDWJFIW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H41N7O9S2/c1-5-35-29(38-30(47)26(22-17-52-33(36)37-22)39-51-34(3,4)18-43)31(48)41(35)27(32(49)50)20(16-53-35)15-42(9-7-8-10-42)14-19-13-40(6-2)23-12-25(45)24(44)11-21(23)28(19)46/h5,11-13,17,29,43H,1,6-10,14-16,18H2,2-4H3,(H5-,36,37,38,39,44,45,46,47,49,50)/p+1.

What are the key properties of 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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 768.89 g/mol, XLogP of 2.07, 13 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-(1-hydroxy-2-methylpropan-2-yl)oxyiminoacetyl]amino]-6-ethenyl-3-[[1-[(1-ethyl-6,7-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 123440100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).