2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

C31H33ClN6O10S2 — CID 123655660

About 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (PubChem CID 123655660) has the molecular formula C31H33ClN6O10S2 and a molecular weight of 749.22 g/mol. Its IUPAC name is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• PubChem CID: 123655660
• Molecular Formula: C31H33ClN6O10S2
• Molecular Weight: 749.22 g/mol
• Exact Mass: 748.14
• IUPAC Name: 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate
• SMILES: CC(C)(O/N=C(/C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CC=CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]
• InChI: InChI=1S/C31H33ClN6O10S2/c1-31(2,29(46)47)48-36-22(18-14-50-30(33)35-18)20(40)11-17-26(43)37-23(28(44)45)15(13-49-27(17)37)12-38(8-3-4-9-38)10-7-34-25(42)16-5-6-19(39)24(41)21(16)32/h3-6,14,17,27H,7-13H2,1-2H3,(H6-,33,34,35,36,39,40,41,42,44,45,46,47)/t17-,27-/m1/s1
• InChIKey: DKLUUVQHWDTOLM-XGCWNURASA-N
• XLogP: 0.68
• TPSA: 244.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.22
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The IUPAC name of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate (CID 123655660) is 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate.

What is the SMILES notation for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The canonical SMILES for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is CC(C)(O/N=C(/C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CC=CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-].

What is the InChIKey of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

The InChIKey is DKLUUVQHWDTOLM-XGCWNURASA-N. The full InChI is InChI=1S/C31H33ClN6O10S2/c1-31(2,29(46)47)48-36-22(18-14-50-30(33)35-18)20(40)11-17-26(43)37-23(28(44)45)15(13-49-27(17)37)12-38(8-3-4-9-38)10-7-34-25(42)16-5-6-19(39)24(41)21(16)32/h3-6,14,17,27H,7-13H2,1-2H3,(H6-,33,34,35,36,39,40,41,42,44,45,46,47)/t17-,27-/m1/s1.

What are the key properties of 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate?

2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate has a molecular weight of 749.22 g/mol, XLogP of 0.68, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(6R,7R)-2-carboxy-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]-2,5-dihydropyrrol-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-oxopropylidene]amino]oxy-2-methylpropanoate is sourced from PubChem (CID 123655660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).