(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

C22H20F4N6O7S3 — CID 139721895

About (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (PubChem CID 139721895) has the molecular formula C22H20F4N6O7S3 and a molecular weight of 652.63 g/mol. Its IUPAC name is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• PubChem CID: 139721895
• Molecular Formula: C22H20F4N6O7S3
• Molecular Weight: 652.63 g/mol
• Exact Mass: 652.05
• IUPAC Name: (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate
• SMILES: C[n+]1ccccc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3csc(N)n3)[C@H]2CS1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C20H19FN6O5S3.C2HF3O2/c1-26-5-3-2-4-13(26)34-8-12-16(19(30)31)27-11(7-33-12)15(18(27)29)24-17(28)14(25-32-9-21)10-6-35-20(22)23-10;3-2(4,5)1(6)7/h2-6,11,15H,7-9H2,1H3,(H3-,22,23,24,28,30,31);(H,6,7)/b25-14-;/t11-,15+;/m1./s1
• InChIKey: DXIVQJCEVGQDEV-YVGOAKICSA-N
• XLogP: 0.03
• TPSA: 191.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.63
LogP ≤ 5	0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The IUPAC name of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate (CID 139721895) is (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate.

What is the SMILES notation for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The canonical SMILES for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is C[n+]1ccccc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCF)c3csc(N)n3)[C@H]2CS1.O=C([O-])C(F)(F)F.

What is the InChIKey of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

The InChIKey is DXIVQJCEVGQDEV-YVGOAKICSA-N. The full InChI is InChI=1S/C20H19FN6O5S3.C2HF3O2/c1-26-5-3-2-4-13(26)34-8-12-16(19(30)31)27-11(7-33-12)15(18(27)29)24-17(28)14(25-32-9-21)10-6-35-20(22)23-10;3-2(4,5)1(6)7/h2-6,11,15H,7-9H2,1H3,(H3-,22,23,24,28,30,31);(H,6,7)/b25-14-;/t11-,15+;/m1./s1.

What are the key properties of (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate?

(6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate has a molecular weight of 652.63 g/mol, XLogP of 0.03, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(fluoromethoxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-2-yl)sulfanylmethyl]-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 139721895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).