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

C25H20N4O5S2 — CID 140513216

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

(6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 140513216) has the molecular formula C25H20N4O5S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 140513216
• Molecular Formula: C25H20N4O5S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.09
• IUPAC Name: (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(CSc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(-c4cccnc4)no3)CS[C@H]12
• InChI: InChI=1S/C25H20N4O5S2/c30-20(14-35-18-6-2-1-3-7-18)27-21-23(31)29-22(25(32)33)16(13-36-24(21)29)8-9-17-11-19(28-34-17)15-5-4-10-26-12-15/h1-12,21,24H,13-14H2,(H,27,30)(H,32,33)/b9-8+/t21-,24-/m1/s1
• InChIKey: BFMQYKDVZSXJEH-XINXXDONSA-N
• XLogP: 3.28
• TPSA: 125.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 140513216) is (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(CSc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C/c3cc(-c4cccnc4)no3)CS[C@H]12.

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

The InChIKey is BFMQYKDVZSXJEH-XINXXDONSA-N. The full InChI is InChI=1S/C25H20N4O5S2/c30-20(14-35-18-6-2-1-3-7-18)27-21-23(31)29-22(25(32)33)16(13-36-24(21)29)8-9-17-11-19(28-34-17)15-5-4-10-26-12-15/h1-12,21,24H,13-14H2,(H,27,30)(H,32,33)/b9-8+/t21-,24-/m1/s1.

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

(6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 520.59 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-oxo-7-[(2-phenylsulfanylacetyl)amino]-3-[(E)-2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 140513216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).