(6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H27N6O7S+ — CID 90336356

About (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 90336356) has the molecular formula C24H27N6O7S+ and a molecular weight of 543.58 g/mol. Its IUPAC name is (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 90336356
• Molecular Formula: C24H27N6O7S+
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.17
• IUPAC Name: (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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)CC[C@]12C)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C24H26N6O7S/c1-23(2,21(35)36)37-28-15(14-12-38-22(25)26-14)18(31)27-17-19(32)30-16(20(33)34)13(7-8-24(17,30)3)11-29-9-5-4-6-10-29/h4-6,9-10,12,17H,7-8,11H2,1-3H3,(H4-,25,26,27,31,33,34,35,36)/p+1/b28-15+/t17-,24-/m1/s1
• InChIKey: VQMLTJUYKWCMMY-YIKANENUSA-O
• XLogP: 0.52
• TPSA: 188.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 90336356) is (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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)CC[C@]12C)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is VQMLTJUYKWCMMY-YIKANENUSA-O. The full InChI is InChI=1S/C24H26N6O7S/c1-23(2,21(35)36)37-28-15(14-12-38-22(25)26-14)18(31)27-17-19(32)30-16(20(33)34)13(7-8-24(17,30)3)11-29-9-5-4-6-10-29/h4-6,9-10,12,17H,7-8,11H2,1-3H3,(H4-,25,26,27,31,33,34,35,36)/p+1/b28-15+/t17-,24-/m1/s1.

What are the key properties of (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 0.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-6-methyl-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90336356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).