7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H11ClF3N7O5S3 — CID 89193670

About 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 89193670) has the molecular formula C16H11ClF3N7O5S3 and a molecular weight of 569.96 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 89193670
• Molecular Formula: C16H11ClF3N7O5S3
• Molecular Weight: 569.96 g/mol
• Exact Mass: 568.96
• IUPAC Name: 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4nc(C(F)(F)F)ns4)CCC23)c(Cl)s1
• InChI: InChI=1S/C16H11ClF3N7O5S3/c17-9-6(23-14(21)34-9)7(25-32)10(28)22-5-3-1-2-4(8(12(30)31)27(3)11(5)29)33-15-24-13(26-35-15)16(18,19)20/h3,5,32H,1-2H2,(H2,21,23)(H,22,28)(H,30,31)/b25-7-
• InChIKey: BBYLOSYUKPSZTA-ONAMSPKSSA-N
• XLogP: 2.01
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.96
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 89193670) is 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)NC2C(=O)N3C(C(=O)O)=C(Sc4nc(C(F)(F)F)ns4)CCC23)c(Cl)s1.

What is the InChIKey of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BBYLOSYUKPSZTA-ONAMSPKSSA-N. The full InChI is InChI=1S/C16H11ClF3N7O5S3/c17-9-6(23-14(21)34-9)7(25-32)10(28)22-5-3-1-2-4(8(12(30)31)27(3)11(5)29)33-15-24-13(26-35-15)16(18,19)20/h3,5,32H,1-2H2,(H2,21,23)(H,22,28)(H,30,31)/b25-7-.

What are the key properties of 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 569.96 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 89193670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).