5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid

C25H18N2O6S — CID 45468337

About 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid

5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 45468337) has the molecular formula C25H18N2O6S and a molecular weight of 474.49 g/mol. Its IUPAC name is 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
• PubChem CID: 45468337
• Molecular Formula: C25H18N2O6S
• Molecular Weight: 474.49 g/mol
• Exact Mass: 474.09
• IUPAC Name: 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid
• SMILES: O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1cc(C(=O)O)cc(C(=O)O)c1
• InChI: InChI=1S/C25H18N2O6S/c28-20(26-19-12-17(23(29)30)11-18(13-19)24(31)32)14-34-25-27-21(15-7-3-1-4-8-15)22(33-25)16-9-5-2-6-10-16/h1-13H,14H2,(H,26,28)(H,29,30)(H,31,32)
• InChIKey: NCRKDAZBLJMEIB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.49
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid (CID 45468337) is 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid is O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1cc(C(=O)O)cc(C(=O)O)c1.

What is the InChIKey of 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?

The InChIKey is NCRKDAZBLJMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O6S/c28-20(26-19-12-17(23(29)30)11-18(13-19)24(31)32)14-34-25-27-21(15-7-3-1-4-8-15)22(33-25)16-9-5-2-6-10-16/h1-13H,14H2,(H,26,28)(H,29,30)(H,31,32).

What are the key properties of 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid?

5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 474.49 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 45468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).