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

C26H20F3N7O8S2 — CID 173329148

About (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-carbamoylphenyl)-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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173329148) has the molecular formula C26H20F3N7O8S2 and a molecular weight of 679.62 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-(4-carbamoylphenyl)-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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173329148
• Molecular Formula: C26H20F3N7O8S2
• Molecular Weight: 679.62 g/mol
• Exact Mass: 679.08
• IUPAC Name: (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: NC(=O)c1ccc(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)cc1
• InChI: InChI=1S/C26H20F3N7O8S2/c27-26(28,29)24(42)44-23(41)17-12(7-11-5-6-35(20(11)39)13-3-1-10(2-4-13)18(30)37)8-45-22-16(21(40)36(17)22)33-19(38)15(34-43)14-9-46-25(31)32-14/h1-4,7,9,16,22,43H,5-6,8H2,(H2,30,37)(H2,31,32)(H,33,38)/b11-7?,34-15-/t16-,22-/m1/s1
• InChIKey: AGKWZPMQOHXGLZ-JHRQRXOWSA-N
• XLogP: 0.65
• TPSA: 227.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.62
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(4-carbamoylphenyl)-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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173329148) is (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[1-(4-carbamoylphenyl)-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-(4-carbamoylphenyl)-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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is NC(=O)c1ccc(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)cc1.

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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is AGKWZPMQOHXGLZ-JHRQRXOWSA-N. The full InChI is InChI=1S/C26H20F3N7O8S2/c27-26(28,29)24(42)44-23(41)17-12(7-11-5-6-35(20(11)39)13-3-1-10(2-4-13)18(30)37)8-45-22-16(21(40)36(17)22)33-19(38)15(34-43)14-9-46-25(31)32-14/h1-4,7,9,16,22,43H,5-6,8H2,(H2,30,37)(H2,31,32)(H,33,38)/b11-7?,34-15-/t16-,22-/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-(4-carbamoylphenyl)-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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 679.62 g/mol, XLogP of 0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 13 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-(4-carbamoylphenyl)-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173329148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).