(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C23H21ClFN7O5S3 — CID 173328004

About (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173328004) has the molecular formula C23H21ClFN7O5S3 and a molecular weight of 626.12 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173328004
• Molecular Formula: C23H21ClFN7O5S3
• Molecular Weight: 626.12 g/mol
• Exact Mass: 625.04
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NOCCF)C(=O)N[C@@H]2C(=O)N3CC(Sc4ccnn4-c4ccccc4)(C(=O)O)CS[C@H]23)c(Cl)s1
• InChI: InChI=1S/C23H21ClFN7O5S3/c24-17-14(29-22(26)39-17)15(30-37-9-7-25)18(33)28-16-19(34)31-10-23(21(35)36,11-38-20(16)31)40-13-6-8-27-32(13)12-4-2-1-3-5-12/h1-6,8,16,20H,7,9-11H2,(H2,26,29)(H,28,33)(H,35,36)/t16-,20-,23?/m1/s1
• InChIKey: HMTYIVRSMHDLFI-OQPCWVPASA-N
• XLogP: 2.27
• TPSA: 165.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.12
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173328004) is (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NOCCF)C(=O)N[C@@H]2C(=O)N3CC(Sc4ccnn4-c4ccccc4)(C(=O)O)CS[C@H]23)c(Cl)s1.

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is HMTYIVRSMHDLFI-OQPCWVPASA-N. The full InChI is InChI=1S/C23H21ClFN7O5S3/c24-17-14(29-22(26)39-17)15(30-37-9-7-25)18(33)28-16-19(34)31-10-23(21(35)36,11-38-20(16)31)40-13-6-8-27-32(13)12-4-2-1-3-5-12/h1-6,8,16,20H,7,9-11H2,(H2,26,29)(H,28,33)(H,35,36)/t16-,20-,23?/m1/s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 626.12 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-8-oxo-3-(2-phenylpyrazol-3-yl)sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173328004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).