(2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19F3N6O10S2 — CID 139715789

About (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139715789) has the molecular formula C22H19F3N6O10S2 and a molecular weight of 648.55 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139715789
• Molecular Formula: C22H19F3N6O10S2
• Molecular Weight: 648.55 g/mol
• Exact Mass: 648.06
• IUPAC Name: (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(Cn3oc(CC(=O)OC)cc3=O)CSC12)c1csc(N)n1
• InChI: InChI=1S/C22H19F3N6O10S2/c1-38-12(33)4-9-3-11(32)30(41-9)5-8-6-42-18-14(28-16(34)13(29-39-2)10-7-43-21(26)27-10)17(35)31(18)15(8)19(36)40-20(37)22(23,24)25/h3,7,14,18H,4-6H2,1-2H3,(H2,26,27)(H,28,34)/b29-13-
• InChIKey: RWHVMIZHOPESAE-DBFSUHOCSA-N
• XLogP: -0.47
• TPSA: 214.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.55
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139715789) is (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]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) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(Cn3oc(CC(=O)OC)cc3=O)CSC12)c1csc(N)n1.

What is the InChIKey of (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RWHVMIZHOPESAE-DBFSUHOCSA-N. The full InChI is InChI=1S/C22H19F3N6O10S2/c1-38-12(33)4-9-3-11(32)30(41-9)5-8-6-42-18-14(28-16(34)13(29-39-2)10-7-43-21(26)27-10)17(35)31(18)15(8)19(36)40-20(37)22(23,24)25/h3,7,14,18H,4-6H2,1-2H3,(H2,26,27)(H,28,34)/b29-13-.

What are the key properties of (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 648.55 g/mol, XLogP of -0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(2-methoxy-2-oxoethyl)-3-oxo-1,2-oxazol-2-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139715789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).