(7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H23N6O7S2+ — CID 172578881

About (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172578881) has the molecular formula C22H23N6O7S2+ and a molecular weight of 547.60 g/mol. Its IUPAC name is (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172578881
• Molecular Formula: C22H23N6O7S2+
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.11
• IUPAC Name: (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1cnc(N)s1)C(=O)O
• InChI: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-8-24-21(23)37-12)16(29)25-14-17(30)28-15(19(31)32)11(10-36-18(14)28)9-27-6-4-3-5-7-27/h3-8,14,18H,9-10H2,1-2H3,(H4-,23,24,25,26,29,31,32,33,34)/p+1/t14-,18?/m1/s1
• InChIKey: BDSKNSOVASPUKP-IKJXHCRLSA-O
• XLogP: 0.04
• TPSA: 188.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	0.04
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 (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172578881) is (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1cnc(N)s1)C(=O)O.

What is the InChIKey of (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BDSKNSOVASPUKP-IKJXHCRLSA-O. The full InChI is InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-8-24-21(23)37-12)16(29)25-14-17(30)28-15(19(31)32)11(10-36-18(14)28)9-27-6-4-3-5-7-27/h3-8,14,18H,9-10H2,1-2H3,(H4-,23,24,25,26,29,31,32,33,34)/p+1/t14-,18?/m1/s1.

What are the key properties of (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 547.60 g/mol, XLogP of 0.04, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-5-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172578881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).