(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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

C32H34ClFN10O7S2 — CID 129204781

About (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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 129204781) has the molecular formula C32H34ClFN10O7S2 and a molecular weight of 789.27 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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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: 129204781
• Molecular Formula: C32H34ClFN10O7S2
• Molecular Weight: 789.27 g/mol
• Exact Mass: 788.17
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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(N)=N/OC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C32H34ClFN10O7S2/c1-49-39-24(22-15-53-32(36)37-22)28(45)38-25-29(46)44-26(31(47)48)17(14-52-30(25)44)12-42-5-2-23-41(6-7-43(23)42)13-19-20(33)10-16(11-21(19)34)27(35)40-51-18-3-8-50-9-4-18/h2,5,10-11,15,18,25,30H,3-4,6-9,12-14H2,1H3,(H5-,35,36,37,38,40,45,47,48)/b39-24-/t25-,30-/m1/s1
• InChIKey: VATMHUQNSMFJKN-JKCCFDMXSA-N
• XLogP: -0.10
• TPSA: 218.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.27
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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 129204781) is (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-[[2-chloro-6-fluoro-4-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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(N)=N/OC4CCOCC4)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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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 VATMHUQNSMFJKN-JKCCFDMXSA-N. The full InChI is InChI=1S/C32H34ClFN10O7S2/c1-49-39-24(22-15-53-32(36)37-22)28(45)38-25-29(46)44-26(31(47)48)17(14-52-30(25)44)12-42-5-2-23-41(6-7-43(23)42)13-19-20(33)10-16(11-21(19)34)27(35)40-51-18-3-8-50-9-4-18/h2,5,10-11,15,18,25,30H,3-4,6-9,12-14H2,1H3,(H5-,35,36,37,38,40,45,47,48)/b39-24-/t25-,30-/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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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 789.27 g/mol, XLogP of -0.10, 12 rotatable bonds, 3 hydrogen bond donors, and 15 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-[(Z)-N'-(oxan-4-yloxy)carbamimidoyl]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 129204781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).