(5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H20N2O8S — CID 118125784

About (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 118125784) has the molecular formula C25H20N2O8S and a molecular weight of 508.51 g/mol. Its IUPAC name is (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 118125784
• Molecular Formula: C25H20N2O8S
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.09
• IUPAC Name: (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4ccc(=O)oc4c3)C[S@](=O)[C@H]12
• InChI: InChI=1S/C25H20N2O8S/c28-19(10-14-4-2-1-3-5-14)26-21-23(30)27-22(25(31)32)16(13-36(33)24(21)27)12-34-17-8-6-15-7-9-20(29)35-18(15)11-17/h1-9,11,21,24H,10,12-13H2,(H,26,28)(H,31,32)/t21-,24-,36+/m1/s1
• InChIKey: CNORJZWAMCYXCV-IKAZQFTHSA-N
• XLogP: 1.17
• TPSA: 143.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 118125784) is (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(COc3ccc4ccc(=O)oc4c3)C[S@](=O)[C@H]12.

What is the InChIKey of (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is CNORJZWAMCYXCV-IKAZQFTHSA-N. The full InChI is InChI=1S/C25H20N2O8S/c28-19(10-14-4-2-1-3-5-14)26-21-23(30)27-22(25(31)32)16(13-36(33)24(21)27)12-34-17-8-6-15-7-9-20(29)35-18(15)11-17/h1-9,11,21,24H,10,12-13H2,(H,26,28)(H,31,32)/t21-,24-,36+/m1/s1.

What are the key properties of (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.51 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-5,8-dioxo-3-[(2-oxochromen-7-yl)oxymethyl]-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 118125784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).