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

C33H34ClFN9O7S2+ — CID 172939585

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

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid (PubChem CID 172939585) has the molecular formula C33H34ClFN9O7S2+ and a molecular weight of 787.28 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid
• PubChem CID: 172939585
• Molecular Formula: C33H34ClFN9O7S2+
• Molecular Weight: 787.28 g/mol
• Exact Mass: 786.17
• IUPAC Name: (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid
• SMILES: CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C33H33ClFN9O7S2/c1-49-39-27(24-16-53-33(37)38-24)25(45)12-20-30(46)44-28(32(47)48)18(15-52-31(20)44)13-42-5-2-26-41(6-7-43(26)42)14-21-22(34)10-17(11-23(21)35)29(36)40-51-19-3-8-50-9-4-19/h2,5-7,10-11,16,19-20,31H,3-4,8-9,12-15H2,1H3,(H4-,36,37,38,40,47,48)/p+1/b39-27-/t20-,31-/m1/s1
• InChIKey: YMASIGUPWNSKGQ-BZWVCHKVSA-O
• XLogP: 2.60
• TPSA: 205.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.28
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid?

The IUPAC name of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid (CID 172939585) is (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc4n3cc[n+]4Cc3c(F)cc(C(N)=NOC4CCOCC4)cc3Cl)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid?

The InChIKey is YMASIGUPWNSKGQ-BZWVCHKVSA-O. The full InChI is InChI=1S/C33H33ClFN9O7S2/c1-49-39-27(24-16-53-33(37)38-24)25(45)12-20-30(46)44-28(32(47)48)18(15-52-31(20)44)13-42-5-2-26-41(6-7-43(26)42)14-21-22(34)10-17(11-23(21)35)29(36)40-51-19-3-8-50-9-4-19/h2,5-7,10-11,16,19-20,31H,3-4,8-9,12-15H2,1H3,(H4-,36,37,38,40,47,48)/p+1/b39-27-/t20-,31-/m1/s1.

What are the key properties of (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid?

(6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid has a molecular weight of 787.28 g/mol, XLogP of 2.60, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-methoxyimino-2-oxopropyl]-3-[[1-[[2-chloro-6-fluoro-4-[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-carboxylic acid is sourced from PubChem (CID 172939585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).