(6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23FN5O7S2+ — CID 87413510

About (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87413510) has the molecular formula C23H23FN5O7S2+ and a molecular weight of 564.60 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-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-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87413510
• Molecular Formula: C23H23FN5O7S2+
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.10
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nc(/C(=N\OC(C)(C)C(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccc(F)cc4)CS[C@H]23)cs1
• InChI: InChI=1S/C23H22FN5O7S2/c1-11-25-14(10-37-11)15(27-36-23(2,3)22(34)35)18(30)26-16-19(31)29-17(21(32)33)12(9-38-20(16)29)8-28-6-4-13(24)5-7-28/h4-7,10,16,20H,8-9H2,1-3H3,(H2-,26,30,32,33,34,35)/p+1/b27-15+/t16-,20-/m1/s1
• InChIKey: OWUFFMYQJNLAJR-IFVXKBPSSA-O
• XLogP: 0.90
• TPSA: 162.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	3
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,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-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-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87413510) is (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-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-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-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-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nc(/C(=N\OC(C)(C)C(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccc(F)cc4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OWUFFMYQJNLAJR-IFVXKBPSSA-O. The full InChI is InChI=1S/C23H22FN5O7S2/c1-11-25-14(10-37-11)15(27-36-23(2,3)22(34)35)18(30)26-16-19(31)29-17(21(32)33)12(9-38-20(16)29)8-28-6-4-13(24)5-7-28/h4-7,10,16,20H,8-9H2,1-3H3,(H2-,26,30,32,33,34,35)/p+1/b27-15+/t16-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 564.60 g/mol, XLogP of 0.90, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-carboxypropan-2-yloxyimino)-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-fluoropyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87413510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).