(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H36ClFN10O9S2 — CID 129204508

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 129204508) has the molecular formula C35H36ClFN10O9S2 and a molecular weight of 859.32 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 129204508
• Molecular Formula: C35H36ClFN10O9S2
• Molecular Weight: 859.32 g/mol
• Exact Mass: 858.18
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(/C(N)=N/OC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O
• InChI: InChI=1S/C35H36ClFN10O9S2/c1-35(2,33(52)53)56-42-25(23-16-58-34(39)40-23)29(48)41-26-30(49)47-27(32(50)51)18(15-57-31(26)47)13-45-6-3-24-44(7-8-46(24)45)14-20-21(36)11-17(12-22(20)37)28(38)43-55-19-4-9-54-10-5-19/h3,6-8,11-12,16,19,26,31H,4-5,9-10,13-15H2,1-2H3,(H6-,38,39,40,41,43,48,50,51,52,53)/b42-25-/t26-,31-/m1/s1
• InChIKey: SPNGPUIQLMGFJW-SIBDLNHBSA-N
• XLogP: 0.41
• TPSA: 257.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.32
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 129204508) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(/C(N)=N/OC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1)C(=O)O.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is SPNGPUIQLMGFJW-SIBDLNHBSA-N. The full InChI is InChI=1S/C35H36ClFN10O9S2/c1-35(2,33(52)53)56-42-25(23-16-58-34(39)40-23)29(48)41-26-30(49)47-27(32(50)51)18(15-57-31(26)47)13-45-6-3-24-44(7-8-46(24)45)14-20-21(36)11-17(12-22(20)37)28(38)43-55-19-4-9-54-10-5-19/h3,6-8,11-12,16,19,26,31H,4-5,9-10,13-15H2,1-2H3,(H6-,38,39,40,41,43,48,50,51,52,53)/b42-25-/t26-,31-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 859.32 g/mol, XLogP of 0.41, 14 rotatable bonds, 4 hydrogen bond donors, and 16 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-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]phenyl]methyl]imidazo[1,2-b]pyrazol-1-ium-5-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 129204508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).