(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H15F3N6O5S3 — CID 173275244

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173275244) has the molecular formula C18H15F3N6O5S3 and a molecular weight of 548.55 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173275244
• Molecular Formula: C18H15F3N6O5S3
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.02
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=Cc4cnc(C(F)(F)F)s4)(C(=O)O)CS[C@H]23)cs1
• InChI: InChI=1S/C18H15F3N6O5S3/c19-18(20,21)14-23-3-7(35-14)1-2-17(15(30)31)5-27-12(29)10(13(27)34-6-17)25-11(28)9(26-32)8-4-33-16(22)24-8/h1-4,10,13,32H,5-6H2,(H2,22,24)(H,25,28)(H,30,31)/t10?,13-,17?/m1/s1
• InChIKey: NUNQQZYOYYIIPE-OPEGHZNSSA-N
• XLogP: 1.56
• TPSA: 171.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173275244) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is Nc1nc(C(=NO)C(=O)NC2C(=O)N3CC(C=Cc4cnc(C(F)(F)F)s4)(C(=O)O)CS[C@H]23)cs1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is NUNQQZYOYYIIPE-OPEGHZNSSA-N. The full InChI is InChI=1S/C18H15F3N6O5S3/c19-18(20,21)14-23-3-7(35-14)1-2-17(15(30)31)5-27-12(29)10(13(27)34-6-17)25-11(28)9(26-32)8-4-33-16(22)24-8/h1-4,10,13,32H,5-6H2,(H2,22,24)(H,25,28)(H,30,31)/t10?,13-,17?/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 548.55 g/mol, XLogP of 1.56, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethenyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173275244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).