(4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H24N4O6S3 — CID 15885287

About (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 15885287) has the molecular formula C26H24N4O6S3 and a molecular weight of 584.70 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 15885287
• Molecular Formula: C26H24N4O6S3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.09
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(Sc3snnc3CO)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C26H24N4O6S3/c1-35-17-9-7-16(8-10-17)13-36-25(34)22-19(38-26-18(12-31)28-29-39-26)14-37-24-21(23(33)30(22)24)27-20(32)11-15-5-3-2-4-6-15/h2-10,21,24,31H,11-14H2,1H3,(H,27,32)/t21-,24-/m1/s1
• InChIKey: LPXHNZSWMBDINX-ZJSXRUAMSA-N
• XLogP: 2.73
• TPSA: 130.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 15885287) is (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(Sc3snnc3CO)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1.

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

The InChIKey is LPXHNZSWMBDINX-ZJSXRUAMSA-N. The full InChI is InChI=1S/C26H24N4O6S3/c1-35-17-9-7-16(8-10-17)13-36-25(34)22-19(38-26-18(12-31)28-29-39-26)14-37-24-21(23(33)30(22)24)27-20(32)11-15-5-3-2-4-6-15/h2-10,21,24,31H,11-14H2,1H3,(H,27,32)/t21-,24-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 2.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-3-[4-(hydroxymethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 15885287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).