(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C21H20F3N7O9S3 — CID 131715777

About (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 131715777) has the molecular formula C21H20F3N7O9S3 and a molecular weight of 667.63 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 131715777
• Molecular Formula: C21H20F3N7O9S3
• Molecular Weight: 667.63 g/mol
• Exact Mass: 667.04
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCc3csc(N)n3)c3csc(N)n3)[C@H]2SC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H19N7O7S3.C2HF3O2/c1-7(27)32-2-8-4-34-16-12(15(29)26(16)13(8)17(30)31)24-14(28)11(10-6-36-19(21)23-10)25-33-3-9-5-35-18(20)22-9;3-2(4,5)1(6)7/h5-6,12,16H,2-4H2,1H3,(H2,20,22)(H2,21,23)(H,24,28)(H,30,31);(H,6,7)/b25-11+;/t12-,16-;/m1./s1
• InChIKey: IOBUSMCZAMASQS-XRJHBSEWSA-N
• XLogP: 0.62
• TPSA: 249.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.63
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 131715777) is (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCc3csc(N)n3)c3csc(N)n3)[C@H]2SC1.O=C(O)C(F)(F)F.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is IOBUSMCZAMASQS-XRJHBSEWSA-N. The full InChI is InChI=1S/C19H19N7O7S3.C2HF3O2/c1-7(27)32-2-8-4-34-16-12(15(29)26(16)13(8)17(30)31)24-14(28)11(10-6-36-19(21)23-10)25-33-3-9-5-35-18(20)22-9;3-2(4,5)1(6)7/h5-6,12,16H,2-4H2,1H3,(H2,20,22)(H2,21,23)(H,24,28)(H,30,31);(H,6,7)/b25-11+;/t12-,16-;/m1./s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid?

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 667.63 g/mol, XLogP of 0.62, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131715777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).