(7R)-3-[(E)-2-[3-(4-methylphenyl)-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

C27H23N3O5S2 — CID 11295548

About (7R)-3-[(E)-2-[3-(4-methylphenyl)-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

(7R)-3-[(E)-2-[3-(4-methylphenyl)-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 11295548) has the molecular formula C27H23N3O5S2 and a molecular weight of 533.63 g/mol. Its IUPAC name is (7R)-3-[(E)-2-[3-(4-methylphenyl)-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: (7R)-3-[(E)-2-[3-(4-methylphenyl)-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: 11295548
• Molecular Formula: C27H23N3O5S2
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.11
• IUPAC Name: (7R)-3-[(E)-2-[3-(4-methylphenyl)-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: Cc1ccc(-c2cc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)CSc5ccccc5)C4SC3)on2)cc1
• InChI: InChI=1S/C27H23N3O5S2/c1-16-7-9-17(10-8-16)21-13-19(35-29-21)12-11-18-14-37-26-23(25(32)30(26)24(18)27(33)34)28-22(31)15-36-20-5-3-2-4-6-20/h2-13,23,26H,14-15H2,1H3,(H,28,31)(H,33,34)/b12-11+/t23-,26?/m1/s1
• InChIKey: VQOWJYFDSWIWQJ-XZPFSCINSA-N
• XLogP: 4.19
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 11295548) is (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 Cc1ccc(-c2cc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)CSc5ccccc5)C4SC3)on2)cc1.

What is the InChIKey of (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 VQOWJYFDSWIWQJ-XZPFSCINSA-N. The full InChI is InChI=1S/C27H23N3O5S2/c1-16-7-9-17(10-8-16)21-13-19(35-29-21)12-11-18-14-37-26-23(25(32)30(26)24(18)27(33)34)28-22(31)15-36-20-5-3-2-4-6-20/h2-13,23,26H,14-15H2,1H3,(H,28,31)(H,33,34)/b12-11+/t23-,26?/m1/s1.

What are the key properties of (7R)-3-[(E)-2-[3-(4-methylphenyl)-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?

(7R)-3-[(E)-2-[3-(4-methylphenyl)-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 533.63 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[(E)-2-[3-(4-methylphenyl)-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 11295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).