(6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H17ClFN5O6S2 — CID 57283877

About (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57283877) has the molecular formula C18H17ClFN5O6S2 and a molecular weight of 517.95 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 57283877
• Molecular Formula: C18H17ClFN5O6S2
• Molecular Weight: 517.95 g/mol
• Exact Mass: 517.03
• IUPAC Name: (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)Nc1nc(C(=NOCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=CCCl)CS[C@@H]23)cs1
• InChI: InChI=1S/C18H17ClFN5O6S2/c1-8(26)21-18-22-10(6-33-18)11(24-31-7-20)14(27)23-12-15(28)25-13(17(29)30)9(3-2-4-19)5-32-16(12)25/h2-3,6,12,16H,4-5,7H2,1H3,(H,23,27)(H,29,30)(H,21,22,26)/t12-,16+/m1/s1
• InChIKey: KFGXENXOJUPKFN-WBMJQRKESA-N
• XLogP: 1.28
• TPSA: 150.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.95
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57283877) is (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1nc(C(=NOCF)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C=CCCl)CS[C@@H]23)cs1.

What is the InChIKey of (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KFGXENXOJUPKFN-WBMJQRKESA-N. The full InChI is InChI=1S/C18H17ClFN5O6S2/c1-8(26)21-18-22-10(6-33-18)11(24-31-7-20)14(27)23-12-15(28)25-13(17(29)30)9(3-2-4-19)5-32-16(12)25/h2-3,6,12,16H,4-5,7H2,1H3,(H,23,27)(H,29,30)(H,21,22,26)/t12-,16+/m1/s1.

What are the key properties of (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 517.95 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-(3-chloroprop-1-enyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57283877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).