(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H23FN7O6S3+ — CID 87236696

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87236696) has the molecular formula C23H23FN7O6S3+ and a molecular weight of 608.68 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87236696
• Molecular Formula: C23H23FN7O6S3+
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.09
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccn5c(SCCO)ccc5c4)CS[C@H]23)cs1
• InChI: InChI=1S/C23H22FN7O6S3/c24-11-37-28-16(14-10-40-23(25)26-14)19(33)27-17-20(34)31-18(22(35)36)12(9-39-21(17)31)7-29-3-4-30-13(8-29)1-2-15(30)38-6-5-32/h1-4,8,10,17,21,32H,5-7,9,11H2,(H3-,25,26,27,33,35,36)/p+1/b28-16-/t17-,21-/m1/s1
• InChIKey: UVLWHVIYGVAUKC-VFYRPSQSSA-O
• XLogP: 0.44
• TPSA: 175.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87236696) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-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-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/OCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C[n+]4ccn5c(SCCO)ccc5c4)CS[C@H]23)cs1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is UVLWHVIYGVAUKC-VFYRPSQSSA-O. The full InChI is InChI=1S/C23H22FN7O6S3/c24-11-37-28-16(14-10-40-23(25)26-14)19(33)27-17-20(34)31-18(22(35)36)12(9-39-21(17)31)7-29-3-4-30-13(8-29)1-2-15(30)38-6-5-32/h1-4,8,10,17,21,32H,5-7,9,11H2,(H3-,25,26,27,33,35,36)/p+1/b28-16-/t17-,21-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 608.68 g/mol, XLogP of 0.44, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-(fluoromethoxyimino)acetyl]amino]-3-[[6-(2-hydroxyethylsulfanyl)pyrrolo[1,2-a]pyrazin-2-ium-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87236696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).