(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid

C31H33ClFN10O6S2+ — CID 129204566

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid (PubChem CID 129204566) has the molecular formula C31H33ClFN10O6S2+ and a molecular weight of 760.25 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-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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid
• PubChem CID: 129204566
• Molecular Formula: C31H33ClFN10O6S2+
• Molecular Weight: 760.25 g/mol
• Exact Mass: 759.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4n3CCN4Cc3ccc(C(=O)NN4CCCC4)cc3F)CS[C@H]12)c1nc(N)sc1Cl
• InChI: InChI=1S/C31H32ClFN10O6S2/c1-49-38-22(21-25(32)51-31(34)36-21)27(45)35-23-28(46)43-24(30(47)48)18(15-50-29(23)43)14-41-9-6-20-39(10-11-42(20)41)13-17-5-4-16(12-19(17)33)26(44)37-40-7-2-3-8-40/h4-6,9,12,23,29H,2-3,7-8,10-11,13-15H2,1H3,(H4-,34,35,36,37,44,45,47,48)/p+1/b38-22-/t23-,29-/m1/s1
• InChIKey: GSWNDDZYMVOHKE-WSRODPLPSA-O
• XLogP: 1.16
• TPSA: 191.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.25
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-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-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid (CID 129204566) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid.

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-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-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccc4n3CCN4Cc3ccc(C(=O)NN4CCCC4)cc3F)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-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-carboxylic acid?

The InChIKey is GSWNDDZYMVOHKE-WSRODPLPSA-O. The full InChI is InChI=1S/C31H32ClFN10O6S2/c1-49-38-22(21-25(32)51-31(34)36-21)27(45)35-23-28(46)43-24(30(47)48)18(15-50-29(23)43)14-41-9-6-20-39(10-11-42(20)41)13-17-5-4-16(12-19(17)33)26(44)37-40-7-2-3-8-40/h4-6,9,12,23,29H,2-3,7-8,10-11,13-15H2,1H3,(H4-,34,35,36,37,44,45,47,48)/p+1/b38-22-/t23-,29-/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-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-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-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-carboxylic acid has a molecular weight of 760.25 g/mol, XLogP of 1.16, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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-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-carboxylic acid is sourced from PubChem (CID 129204566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).