(4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C18H20N4O4S3 — CID 67856719

About (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

(4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 67856719) has the molecular formula C18H20N4O4S3 and a molecular weight of 452.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 67856719
• Molecular Formula: C18H20N4O4S3
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.06
• IUPAC Name: (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COc1ccc(COC(=O)C2(CSc3cnns3)CS[C@@H]3C(N)C(=O)N3C2)cc1
• InChI: InChI=1S/C18H20N4O4S3/c1-25-12-4-2-11(3-5-12)7-26-17(24)18(9-27-13-6-20-21-29-13)8-22-15(23)14(19)16(22)28-10-18/h2-6,14,16H,7-10,19H2,1H3/t14?,16-,18?/m1/s1
• InChIKey: SXUFONAQMCVGPP-BFHRDPOASA-N
• XLogP: 1.61
• TPSA: 107.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 67856719) is (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COc1ccc(COC(=O)C2(CSc3cnns3)CS[C@@H]3C(N)C(=O)N3C2)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is SXUFONAQMCVGPP-BFHRDPOASA-N. The full InChI is InChI=1S/C18H20N4O4S3/c1-25-12-4-2-11(3-5-12)7-26-17(24)18(9-27-13-6-20-21-29-13)8-22-15(23)14(19)16(22)28-10-18/h2-6,14,16H,7-10,19H2,1H3/t14?,16-,18?/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

(4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R)-7-amino-8-oxo-3-(thiadiazol-5-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 67856719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).