(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H24N7O5S2+ — CID 88500714

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88500714) has the molecular formula C23H24N7O5S2+ and a molecular weight of 542.62 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88500714
• Molecular Formula: C23H24N7O5S2+
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.13
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-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+]3ccn4ccccc43)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H23N7O5S2/c1-12(2)35-27-16(14-11-37-23(24)25-14)19(31)26-17-20(32)30-18(22(33)34)13(10-36-21(17)30)9-29-8-7-28-6-4-3-5-15(28)29/h3-8,11-12,17,21H,9-10H2,1-2H3,(H3-,24,25,26,31,33,34)/p+1/b27-16+/t17-,21-/m1/s1
• InChIKey: JFNUKLRJQJXMOD-KJXIDEHUSA-O
• XLogP: 0.83
• TPSA: 155.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	3
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,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88500714) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-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-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-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+]3ccn4ccccc43)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JFNUKLRJQJXMOD-KJXIDEHUSA-O. The full InChI is InChI=1S/C23H23N7O5S2/c1-12(2)35-27-16(14-11-37-23(24)25-14)19(31)26-17-20(32)30-18(22(33)34)13(10-36-21(17)30)9-29-8-7-28-6-4-3-5-15(28)29/h3-8,11-12,17,21H,9-10H2,1-2H3,(H3-,24,25,26,31,33,34)/p+1/b27-16+/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 542.62 g/mol, XLogP of 0.83, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-3-(imidazo[1,2-a]pyridin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88500714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).