(4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C29H26N2O5S2 — CID 70191637

About (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70191637) has the molecular formula C29H26N2O5S2 and a molecular weight of 546.67 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70191637
• Molecular Formula: C29H26N2O5S2
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.13
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(C=Cc3scnc3C)CS[C@H]3[C@H](C(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C29H26N2O5S2/c1-18-24(38-17-30-18)13-10-21-16-37-28-25(23(32)14-19-6-4-3-5-7-19)27(33)31(28)26(21)29(34)36-15-20-8-11-22(35-2)12-9-20/h3-13,17,25,28H,14-16H2,1-2H3/t25-,28+/m1/s1
• InChIKey: YMRODQHGQHCUIG-NAKRPHOHSA-N
• XLogP: 4.81
• TPSA: 85.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70191637) is (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(C=Cc3scnc3C)CS[C@H]3[C@H](C(=O)Cc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is YMRODQHGQHCUIG-NAKRPHOHSA-N. The full InChI is InChI=1S/C29H26N2O5S2/c1-18-24(38-17-30-18)13-10-21-16-37-28-25(23(32)14-19-6-4-3-5-7-19)27(33)31(28)26(21)29(34)36-15-20-8-11-22(35-2)12-9-20/h3-13,17,25,28H,14-16H2,1-2H3/t25-,28+/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 546.67 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70191637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).