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

C24H23F3N6O7S2 — CID 173355668

About (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 173355668) has the molecular formula C24H23F3N6O7S2 and a molecular weight of 628.61 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 173355668
• Molecular Formula: C24H23F3N6O7S2
• Molecular Weight: 628.61 g/mol
• Exact Mass: 628.10
• IUPAC Name: (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(C=C3CCCN(C4CC4)C3=O)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C24H23F3N6O7S2/c1-39-31-14(13-9-42-23(28)29-13)17(34)30-15-19(36)33-16(21(37)40-22(38)24(25,26)27)11(8-41-20(15)33)7-10-3-2-6-32(18(10)35)12-4-5-12/h7,9,12,15,20H,2-6,8H2,1H3,(H2,28,29)(H,30,34)/b10-7?,31-14-/t15-,20-/m1/s1
• InChIKey: KJUKPHZMDXLUMF-BBQZVJIUSA-N
• XLogP: 1.07
• TPSA: 173.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.61
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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': 'Oxygen-nitrogen_single_bond', '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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 173355668) is (2,2,2-trifluoroacetyl) (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(=O)C(F)(F)F)=C(C=C3CCCN(C4CC4)C3=O)CS[C@H]12)c1csc(N)n1.

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

The InChIKey is KJUKPHZMDXLUMF-BBQZVJIUSA-N. The full InChI is InChI=1S/C24H23F3N6O7S2/c1-39-31-14(13-9-42-23(28)29-13)17(34)30-15-19(36)33-16(21(37)40-22(38)24(25,26)27)11(8-41-20(15)33)7-10-3-2-6-32(18(10)35)12-4-5-12/h7,9,12,15,20H,2-6,8H2,1H3,(H2,28,29)(H,30,34)/b10-7?,31-14-/t15-,20-/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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 628.61 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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-methoxyiminoacetyl]amino]-3-[(1-cyclopropyl-2-oxopiperidin-3-ylidene)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 173355668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).