(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H23FN6O5S3 — CID 15093251

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15093251) has the molecular formula C22H23FN6O5S3 and a molecular weight of 566.66 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15093251
• Molecular Formula: C22H23FN6O5S3
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.09
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4csc5c4CCCC5)CS[C@H]23)cs1
• InChI: InChI=1S/C22H23FN6O5S3/c23-5-6-34-27-15(12-9-36-22(24)25-12)18(30)26-16-19(31)29-17(21(32)33)11(8-35-20(16)29)7-28-10-37-14-4-2-1-3-13(14)28/h9-10,16,20H,1-8H2,(H3-,24,25,26,30,32,33)/b27-15-/t16-,20-/m1/s1
• InChIKey: HKSNQUNSBKEQAB-VLMZJYNESA-N
• XLogP: -0.25
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	-0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15093251) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/OCCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[n+]4csc5c4CCCC5)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HKSNQUNSBKEQAB-VLMZJYNESA-N. The full InChI is InChI=1S/C22H23FN6O5S3/c23-5-6-34-27-15(12-9-36-22(24)25-12)18(30)26-16-19(31)29-17(21(32)33)11(8-35-20(16)29)7-28-10-37-14-4-2-1-3-13(14)28/h9-10,16,20H,1-8H2,(H3-,24,25,26,30,32,33)/b27-15-/t16-,20-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 566.66 g/mol, XLogP of -0.25, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15093251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).