(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H12F3N7O5S3 — CID 136508961

About (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 136508961) has the molecular formula C16H12F3N7O5S3 and a molecular weight of 535.51 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 136508961
• Molecular Formula: C16H12F3N7O5S3
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.00
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncc(C(F)(F)F)s4)CC[C@H]23)ns1
• InChI: InChI=1S/C16H12F3N7O5S3/c17-16(18,19)6-3-21-15(33-6)32-5-2-1-4-7(12(28)26(4)9(5)13(29)30)22-11(27)8(24-31)10-23-14(20)34-25-10/h3-4,7,31H,1-2H2,(H,22,27)(H,29,30)(H2,20,23,25)/b24-8-/t4-,7+/m1/s1
• InChIKey: AVSUTXVPAYMNOQ-UZUMLJCSSA-N
• XLogP: 1.35
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 136508961) is (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4ncc(C(F)(F)F)s4)CC[C@H]23)ns1.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is AVSUTXVPAYMNOQ-UZUMLJCSSA-N. The full InChI is InChI=1S/C16H12F3N7O5S3/c17-16(18,19)6-3-21-15(33-6)32-5-2-1-4-7(12(28)26(4)9(5)13(29)30)22-11(27)8(24-31)10-23-14(20)34-25-10/h3-4,7,31H,1-2H2,(H,22,27)(H,29,30)(H2,20,23,25)/b24-8-/t4-,7+/m1/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 535.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 136508961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).