(6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H18N4O6S2 — CID 69440755

About (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 69440755) has the molecular formula C21H18N4O6S2 and a molecular weight of 486.53 g/mol. Its IUPAC name is (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 69440755
• Molecular Formula: C21H18N4O6S2
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.07
• IUPAC Name: (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=C(C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccccc3)[C@H]2SC1)c1cc(C(N)=O)no1
• InChI: InChI=1S/C21H18N4O6S2/c1-10(14-7-13(18(22)27)24-31-14)12-8-33-20-16(19(28)25(20)17(12)21(29)30)23-15(26)9-32-11-5-3-2-4-6-11/h2-7,16,20H,1,8-9H2,(H2,22,27)(H,23,26)(H,29,30)/t16-,20-/m1/s1
• InChIKey: JZFRTSTXXCTVNS-OXQOHEQNSA-N
• XLogP: 1.32
• TPSA: 155.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 69440755) is (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C(C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccccc3)[C@H]2SC1)c1cc(C(N)=O)no1.

What is the InChIKey of (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JZFRTSTXXCTVNS-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H18N4O6S2/c1-10(14-7-13(18(22)27)24-31-14)12-8-33-20-16(19(28)25(20)17(12)21(29)30)23-15(26)9-32-11-5-3-2-4-6-11/h2-7,16,20H,1,8-9H2,(H2,22,27)(H,23,26)(H,29,30)/t16-,20-/m1/s1.

What are the key properties of (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of 1.32, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[1-(3-carbamoyl-1,2-oxazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 69440755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).