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

C32H37N8O10S2+ — CID 137125190

About 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6,7-dihydroxy-4-oxocinnolin-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-6,7-dihydroxy-4-oxocinnolin-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 137125190) has the molecular formula C32H37N8O10S2+ and a molecular weight of 757.83 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-6,7-dihydroxy-4-oxocinnolin-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-6,7-dihydroxy-4-oxocinnolin-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: 137125190
• Molecular Formula: C32H37N8O10S2+
• Molecular Weight: 757.83 g/mol
• Exact Mass: 757.21
• IUPAC Name: 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6,7-dihydroxy-4-oxocinnolin-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: CCn1nc(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(O)c(O)cc21
• InChI: InChI=1S/C32H36N8O10S2/c1-4-38-19-10-21(42)20(41)9-16(19)25(43)17(36-38)12-40(7-5-6-8-40)11-15-13-51-28-23(27(45)39(28)24(15)29(46)47)35-26(44)22(18-14-52-31(33)34-18)37-50-32(2,3)30(48)49/h9-10,14,23,28H,4-8,11-13H2,1-3H3,(H6-,33,34,35,36,37,41,42,43,44,46,47,48,49)/p+1
• InChIKey: BKJOGBAOWSKTJK-UHFFFAOYSA-O
• XLogP: 1.00
• TPSA: 259.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	757.83
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-6,7-dihydroxy-4-oxocinnolin-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-6,7-dihydroxy-4-oxocinnolin-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 137125190) is 7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[(1-ethyl-6,7-dihydroxy-4-oxocinnolin-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-6,7-dihydroxy-4-oxocinnolin-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-6,7-dihydroxy-4-oxocinnolin-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 CCn1nc(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(O)c(O)cc21.

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-6,7-dihydroxy-4-oxocinnolin-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 BKJOGBAOWSKTJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N8O10S2/c1-4-38-19-10-21(42)20(41)9-16(19)25(43)17(36-38)12-40(7-5-6-8-40)11-15-13-51-28-23(27(45)39(28)24(15)29(46)47)35-26(44)22(18-14-52-31(33)34-18)37-50-32(2,3)30(48)49/h9-10,14,23,28H,4-8,11-13H2,1-3H3,(H6-,33,34,35,36,37,41,42,43,44,46,47,48,49)/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-6,7-dihydroxy-4-oxocinnolin-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-6,7-dihydroxy-4-oxocinnolin-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 757.83 g/mol, XLogP of 1.00, 12 rotatable bonds, 6 hydrogen bond donors, and 15 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-6,7-dihydroxy-4-oxocinnolin-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 137125190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).