(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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

C31H32ClFN10O6S2 — CID 129204426

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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 129204426) has the molecular formula C31H32ClFN10O6S2 and a molecular weight of 759.25 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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: 129204426
• Molecular Formula: C31H32ClFN10O6S2
• Molecular Weight: 759.25 g/mol
• Exact Mass: 758.16
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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)NN4CCCC4)cc3Cl)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C31H32ClFN10O6S2/c1-49-38-23(21-15-51-31(34)35-21)27(45)36-24-28(46)43-25(30(47)48)17(14-50-29(24)43)12-41-7-4-22-39(8-9-42(22)41)13-18-19(32)10-16(11-20(18)33)26(44)37-40-5-2-3-6-40/h4,7,10-11,15,24,29H,2-3,5-6,8-9,12-14H2,1H3,(H4-,34,35,36,37,44,45,47,48)/b38-23-/t24-,29-/m1/s1
• InChIKey: FJMMFXOGHRZJNS-OLHVPTSWSA-N
• XLogP: -0.18
• TPSA: 194.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.25
LogP ≤ 5	-0.18
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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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 129204426) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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)NN4CCCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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 FJMMFXOGHRZJNS-OLHVPTSWSA-N. The full InChI is InChI=1S/C31H32ClFN10O6S2/c1-49-38-23(21-15-51-31(34)35-21)27(45)36-24-28(46)43-25(30(47)48)17(14-50-29(24)43)12-41-7-4-22-39(8-9-42(22)41)13-18-19(32)10-16(11-20(18)33)26(44)37-40-5-2-3-6-40/h4,7,10-11,15,24,29H,2-3,5-6,8-9,12-14H2,1H3,(H4-,34,35,36,37,44,45,47,48)/b38-23-/t24-,29-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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 759.25 g/mol, XLogP of -0.18, 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-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-(pyrrolidin-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 129204426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).