(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C28H24N7O8S2+ — CID 14996744

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 14996744) has the molecular formula C28H24N7O8S2+ and a molecular weight of 650.68 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 14996744
• Molecular Formula: C28H24N7O8S2+
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.11
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccc5ccccc5c4)CS[C@H]23)cs1
• InChI: InChI=1S/C28H23N7O8S2/c29-28-30-18(13-45-28)21(32-43-11-17-7-19(36)20(37)10-34(17)42)24(38)31-22-25(39)35-23(27(40)41)16(12-44-26(22)35)9-33-6-5-14-3-1-2-4-15(14)8-33/h1-8,10,13,22,26,42H,9,11-12H2,(H4-,29,30,31,37,38,40,41)/p+1/b32-21-/t22-,26-/m1/s1
• InChIKey: SZEMWOQKWOZVBL-JXBYGYGLSA-O
• XLogP: 0.63
• TPSA: 213.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 14996744) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCc2cc(=O)c(O)cn2O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccc5ccccc5c4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is SZEMWOQKWOZVBL-JXBYGYGLSA-O. The full InChI is InChI=1S/C28H23N7O8S2/c29-28-30-18(13-45-28)21(32-43-11-17-7-19(36)20(37)10-34(17)42)24(38)31-22-25(39)35-23(27(40)41)16(12-44-26(22)35)9-33-6-5-14-3-1-2-4-15(14)8-33/h1-8,10,13,22,26,42H,9,11-12H2,(H4-,29,30,31,37,38,40,41)/p+1/b32-21-/t22-,26-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 650.68 g/mol, XLogP of 0.63, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]acetyl]amino]-3-(isoquinolin-2-ium-2-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 14996744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).