(2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H21F3N8O7S2 — CID 173329156

About (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173329156) has the molecular formula C25H21F3N8O7S2 and a molecular weight of 666.62 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173329156
• Molecular Formula: C25H21F3N8O7S2
• Molecular Weight: 666.62 g/mol
• Exact Mass: 666.09
• IUPAC Name: (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1cnc(N2CCC(=CC3=C(C(=O)OC(=O)C(F)(F)F)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4SC3)C2=O)c(C)n1
• InChI: InChI=1S/C25H21F3N8O7S2/c1-9-6-30-17(10(2)31-9)35-4-3-11(19(35)38)5-12-7-44-21-15(33-18(37)14(34-42)13-8-45-24(29)32-13)20(39)36(21)16(12)22(40)43-23(41)25(26,27)28/h5-6,8,15,21,42H,3-4,7H2,1-2H3,(H2,29,32)(H,33,37)/b11-5?,34-14-/t15-,21-/m1/s1
• InChIKey: YZJWAGCIRAZREX-RWJCACTJSA-N
• XLogP: 0.96
• TPSA: 210.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.62
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173329156) is (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1cnc(N2CCC(=CC3=C(C(=O)OC(=O)C(F)(F)F)N4C(=O)[C@@H](NC(=O)/C(=N\O)c5csc(N)n5)[C@H]4SC3)C2=O)c(C)n1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YZJWAGCIRAZREX-RWJCACTJSA-N. The full InChI is InChI=1S/C25H21F3N8O7S2/c1-9-6-30-17(10(2)31-9)35-4-3-11(19(35)38)5-12-7-44-21-15(33-18(37)14(34-42)13-8-45-24(29)32-13)20(39)36(21)16(12)22(40)43-23(41)25(26,27)28/h5-6,8,15,21,42H,3-4,7H2,1-2H3,(H2,29,32)(H,33,37)/b11-5?,34-14-/t15-,21-/m1/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 666.62 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(3,5-dimethylpyrazin-2-yl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173329156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).