2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

C27H27ClN4O6S2 — CID 172937500

About 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid

2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (PubChem CID 172937500) has the molecular formula C27H27ClN4O6S2 and a molecular weight of 603.12 g/mol. Its IUPAC name is 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• PubChem CID: 172937500
• Molecular Formula: C27H27ClN4O6S2
• Molecular Weight: 603.12 g/mol
• Exact Mass: 602.11
• IUPAC Name: 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid
• SMILES: CC(=O)C1=C(/C=C\c2ccc(CCl)cc2)CS[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C27H27ClN4O6S2/c1-14(33)22-17(9-8-15-4-6-16(11-28)7-5-15)12-39-24-18(23(35)32(22)24)10-20(34)21(19-13-40-26(29)30-19)31-38-27(2,3)25(36)37/h4-9,13,18,24H,10-12H2,1-3H3,(H2,29,30)(H,36,37)/b9-8-,31-21-/t18-,24-/m1/s1
• InChIKey: LVXRFSGKHXNGKC-OMGGYRGLSA-N
• XLogP: 4.09
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.12
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The IUPAC name of 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid (CID 172937500) is 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid.

What is the SMILES notation for 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The canonical SMILES for 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is CC(=O)C1=C(/C=C\c2ccc(CCl)cc2)CS[C@@H]2[C@H](CC(=O)/C(=N\OC(C)(C)C(=O)O)c3csc(N)n3)C(=O)N12.

What is the InChIKey of 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

The InChIKey is LVXRFSGKHXNGKC-OMGGYRGLSA-N. The full InChI is InChI=1S/C27H27ClN4O6S2/c1-14(33)22-17(9-8-15-4-6-16(11-28)7-5-15)12-39-24-18(23(35)32(22)24)10-20(34)21(19-13-40-26(29)30-19)31-38-27(2,3)25(36)37/h4-9,13,18,24H,10-12H2,1-3H3,(H2,29,30)(H,36,37)/b9-8-,31-21-/t18-,24-/m1/s1.

What are the key properties of 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid?

2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid has a molecular weight of 603.12 g/mol, XLogP of 4.09, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[3-[(6R,7R)-2-acetyl-3-[(Z)-2-[4-(chloromethyl)phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-1-(2-amino-1,3-thiazol-4-yl)-2-oxopropylidene]amino]oxy-2-methylpropanoic acid is sourced from PubChem (CID 172937500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).