(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H33Cl2FN10O6S2 — CID 129204589

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204589) has the molecular formula C32H33Cl2FN10O6S2 and a molecular weight of 807.72 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204589
• Molecular Formula: C32H33Cl2FN10O6S2
• Molecular Weight: 807.72 g/mol
• Exact Mass: 806.14
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]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)[O-])=C(C[n+]3ccc4n3CCN4Cc3c(F)cc(C(=O)NN4CCCCC4)cc3Cl)CS[C@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C32H33Cl2FN10O6S2/c1-51-40-23(22-26(34)53-32(36)38-22)28(47)37-24-29(48)45-25(31(49)50)17(15-52-30(24)45)13-43-8-5-21-41(9-10-44(21)43)14-18-19(33)11-16(12-20(18)35)27(46)39-42-6-3-2-4-7-42/h5,8,11-12,24,30H,2-4,6-7,9-10,13-15H2,1H3,(H4-,36,37,38,39,46,47,49,50)/b40-23-/t24-,30-/m1/s1
• InChIKey: NYGRGGVCAYSQLE-VCVBWXOUSA-N
• XLogP: 0.87
• TPSA: 194.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.72
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204589) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]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)[O-])=C(C[n+]3ccc4n3CCN4Cc3c(F)cc(C(=O)NN4CCCCC4)cc3Cl)CS[C@H]12)c1nc(N)sc1Cl.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NYGRGGVCAYSQLE-VCVBWXOUSA-N. The full InChI is InChI=1S/C32H33Cl2FN10O6S2/c1-51-40-23(22-26(34)53-32(36)38-22)28(47)37-24-29(48)45-25(31(49)50)17(15-52-30(24)45)13-43-8-5-21-41(9-10-44(21)43)14-18-19(33)11-16(12-20(18)35)27(46)39-42-6-3-2-4-7-42/h5,8,11-12,24,30H,2-4,6-7,9-10,13-15H2,1H3,(H4-,36,37,38,39,46,47,49,50)/b40-23-/t24-,30-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 807.72 g/mol, XLogP of 0.87, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(piperidin-1-ylcarbamoyl)phenyl]methyl]-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).