2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C31H35ClFN10O8S2+ — CID 172976041

About 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172976041) has the molecular formula C31H35ClFN10O8S2+ and a molecular weight of 794.27 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172976041
• Molecular Formula: C31H35ClFN10O8S2+
• Molecular Weight: 794.27 g/mol
• Exact Mass: 793.17
• IUPAC Name: 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(F)c4)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O
• InChI: InChI=1S/C31H34ClFN10O8S2/c1-31(2,29(49)50)51-39-20(21-24(32)53-30(34)36-21)18(44)11-16-27(48)42-22(25-37-40-41-38-25)15(13-52-28(16)42)12-43(6-3-4-7-43)8-5-35-26(47)14-9-17(33)23(46)19(45)10-14/h9-10,16,28H,3-8,11-13H2,1-2H3,(H6-,34,35,36,37,38,39,40,41,44,45,46,47,49,50)/p+1/t16-,28-/m1/s1
• InChIKey: DCZRONVNYHNVCH-WVDZOPJMSA-O
• XLogP: 1.97
• TPSA: 259.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.27
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172976041) is 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(C)(O/N=C(\C(=O)C[C@@H]1C(=O)N2C(c3nn[nH]n3)=C(C[N+]3(CCNC(=O)c4cc(O)c(O)c(F)c4)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O.

What is the InChIKey of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is DCZRONVNYHNVCH-WVDZOPJMSA-O. The full InChI is InChI=1S/C31H34ClFN10O8S2/c1-31(2,29(49)50)51-39-20(21-24(32)53-30(34)36-21)18(44)11-16-27(48)42-22(25-37-40-41-38-25)15(13-52-28(16)42)12-43(6-3-4-7-43)8-5-35-26(47)14-9-17(33)23(46)19(45)10-14/h9-10,16,28H,3-8,11-13H2,1-2H3,(H6-,34,35,36,37,38,39,40,41,44,45,46,47,49,50)/p+1/t16-,28-/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 794.27 g/mol, XLogP of 1.97, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-5-chloro-1,3-thiazol-4-yl)-3-[(6R,7R)-3-[[1-[2-[(3-fluoro-4,5-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-2-(2H-tetrazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172976041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).