1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C20H20Cl3N5O4S — CID 67898461

About 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 67898461) has the molecular formula C20H20Cl3N5O4S and a molecular weight of 532.84 g/mol. Its IUPAC name is 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 67898461
• Molecular Formula: C20H20Cl3N5O4S
• Molecular Weight: 532.84 g/mol
• Exact Mass: 531.03
• IUPAC Name: 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: C[C@@]1(Cn2ccnn2)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(Cl)(Cl)CCl
• InChI: InChI=1S/C20H20Cl3N5O4S/c1-19(11-27-8-7-24-26-27)15(18(31)32-20(22,23)10-21)28-16(30)14(17(28)33-19)25-13(29)9-12-5-3-2-4-6-12/h2-8,14-15,17H,9-11H2,1H3,(H,25,29)/t14-,15+,17-,19+/m1/s1
• InChIKey: LZKWKHGQPCWIMS-GFIVTLFCSA-N
• XLogP: 1.96
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.84
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 67898461) is 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(Cn2ccnn2)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OC(Cl)(Cl)CCl.

What is the InChIKey of 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is LZKWKHGQPCWIMS-GFIVTLFCSA-N. The full InChI is InChI=1S/C20H20Cl3N5O4S/c1-19(11-27-8-7-24-26-27)15(18(31)32-20(22,23)10-21)28-16(30)14(17(28)33-19)25-13(29)9-12-5-3-2-4-6-12/h2-8,14-15,17H,9-11H2,1H3,(H,25,29)/t14-,15+,17-,19+/m1/s1.

What are the key properties of 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 532.84 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,2-trichloroethyl (2S,3S,5R,6R)-3-methyl-7-oxo-6-[(2-phenylacetyl)amino]-3-(triazol-1-ylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 67898461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).