(6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H25N6O6S2+ — CID 172943675

About (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172943675) has the molecular formula C19H25N6O6S2+ and a molecular weight of 497.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-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-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172943675
• Molecular Formula: C19H25N6O6S2+
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.13
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(NO)n1
• InChI: InChI=1S/C19H24N6O6S2/c1-25(5-3-4-6-25)7-10-8-32-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(23-31-2)11-9-33-19(20-11)22-30/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,23,26,28,29,30)/p+1/t13-,17-/m1/s1
• InChIKey: BPEBVOLRIMKNJU-CXAGYDPISA-O
• XLogP: 0.27
• TPSA: 153.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-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-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172943675) is (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-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 (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-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-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(NO)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BPEBVOLRIMKNJU-CXAGYDPISA-O. The full InChI is InChI=1S/C19H24N6O6S2/c1-25(5-3-4-6-25)7-10-8-32-17-13(16(27)24(17)14(10)18(28)29)21-15(26)12(23-31-2)11-9-33-19(20-11)22-30/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,23,26,28,29,30)/p+1/t13-,17-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-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 497.58 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-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 172943675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).