(6S,7S)-7-[[(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 88708167

About (6S,7S)-7-[[(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

(6S,7S)-7-[[(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 88708167) has the molecular formula C22H21N8O5S2+ and a molecular weight of 541.60 g/mol. Its IUPAC name is (6S,7S)-7-[[(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: (6S,7S)-7-[[(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: 88708167
• Molecular Formula: C22H21N8O5S2+
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.11
• IUPAC Name: (6S,7S)-7-[[(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)N[C@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(-c4ccn[nH]4)c3)CS[C@@H]12)c1csc(N)n1
• InChI: InChI=1S/C22H20N8O5S2/c1-35-28-15(14-10-37-22(23)25-14)18(31)26-16-19(32)30-17(21(33)34)12(9-36-20(16)30)8-29-6-2-3-11(7-29)13-4-5-24-27-13/h2-7,10,16,20H,8-9H2,1H3,(H4-,23,24,25,26,27,31,33,34)/p+1/b28-15-/t16-,20-/m0/s1
• InChIKey: CRYKNPHXUPZISM-UOGOVECUSA-O
• XLogP: 0.19
• 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	0.19
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 (6S,7S)-7-[[(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 (6S,7S)-7-[[(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 88708167) is (6S,7S)-7-[[(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 (6S,7S)-7-[[(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 (6S,7S)-7-[[(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)N[C@H]1C(=O)N2C(C(=O)O)=C(C[n+]3cccc(-c4ccn[nH]4)c3)CS[C@@H]12)c1csc(N)n1.

What is the InChIKey of (6S,7S)-7-[[(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 CRYKNPHXUPZISM-UOGOVECUSA-O. The full InChI is InChI=1S/C22H20N8O5S2/c1-35-28-15(14-10-37-22(23)25-14)18(31)26-16-19(32)30-17(21(33)34)12(9-36-20(16)30)8-29-6-2-3-11(7-29)13-4-5-24-27-13/h2-7,10,16,20H,8-9H2,1H3,(H4-,23,24,25,26,27,31,33,34)/p+1/b28-15-/t16-,20-/m0/s1.

What are the key properties of (6S,7S)-7-[[(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?

(6S,7S)-7-[[(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 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[(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 88708167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).