(6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H27ClF3N5O8S2 — CID 87390814

About (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 87390814) has the molecular formula C34H27ClF3N5O8S2 and a molecular weight of 790.20 g/mol. Its IUPAC name is (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 87390814
• Molecular Formula: C34H27ClF3N5O8S2
• Molecular Weight: 790.20 g/mol
• Exact Mass: 789.09
• IUPAC Name: (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-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(OS(=O)(=O)C(F)(F)F)CC[C@H]12)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl
• InChI: InChI=1S/C34H27ClF3N5O8S2/c1-50-42-26(29(44)39-24-22-17-18-23(51-53(48,49)34(36,37)38)27(31(46)47)43(22)30(24)45)25-28(35)52-32(40-25)41-33(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,24H,17-18H2,1H3,(H,39,44)(H,40,41)(H,46,47)/b42-26-/t22-,24+/m1/s1
• InChIKey: XIJGZMWMMUQONK-FCFWADNCSA-N
• XLogP: 5.20
• TPSA: 176.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.20
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 87390814) is (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-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(OS(=O)(=O)C(F)(F)F)CC[C@H]12)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl.

What is the InChIKey of (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XIJGZMWMMUQONK-FCFWADNCSA-N. The full InChI is InChI=1S/C34H27ClF3N5O8S2/c1-50-42-26(29(44)39-24-22-17-18-23(51-53(48,49)34(36,37)38)27(31(46)47)43(22)30(24)45)25-28(35)52-32(40-25)41-33(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22,24H,17-18H2,1H3,(H,39,44)(H,40,41)(H,46,47)/b42-26-/t22-,24+/m1/s1.

What are the key properties of (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 790.20 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[(2Z)-2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-8-oxo-3-(trifluoromethylsulfonyloxy)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 87390814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).