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

C22H21N8O5S2+ — CID 88708165

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

(6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88708165) has the molecular formula C22H21N8O5S2+ and a molecular weight of 541.60 g/mol. Its IUPAC name is (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88708165
• Molecular Formula: C22H21N8O5S2+
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.11
• IUPAC Name: (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(\C(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1C[n+]1cccc(-c2ccn[nH]2)c1)c1csc(N)n1
• InChI: InChI=1S/C22H20N8O5S2/c1-35-28-17(14-10-36-22(23)25-14)19(32)26-20-12(18(21(33)34)30-15(31)7-16(30)37-20)9-29-6-2-3-11(8-29)13-4-5-24-27-13/h2-6,8,10,16,20H,7,9H2,1H3,(H4-,23,24,25,26,27,32,33,34)/p+1/b28-17-/t16-,20?/m1/s1
• InChIKey: GMIJVFXXTGBEPF-KDPKDWJVSA-O
• XLogP: 0.54
• TPSA: 179.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	0.54
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88708165) is (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)NC1S[C@@H]2CC(=O)N2C(C(=O)O)=C1C[n+]1cccc(-c2ccn[nH]2)c1)c1csc(N)n1.

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

The InChIKey is GMIJVFXXTGBEPF-KDPKDWJVSA-O. The full InChI is InChI=1S/C22H20N8O5S2/c1-35-28-17(14-10-36-22(23)25-14)19(32)26-20-12(18(21(33)34)30-15(31)7-16(30)37-20)9-29-6-2-3-11(8-29)13-4-5-24-27-13/h2-6,8,10,16,20H,7,9H2,1H3,(H4-,23,24,25,26,27,32,33,34)/p+1/b28-17-/t16-,20?/m1/s1.

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

(6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 541.60 g/mol, XLogP of 0.54, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-[[3-(1H-pyrazol-5-yl)pyridin-1-ium-1-yl]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88708165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).