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

C27H22N2O6S — CID 3953748

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

dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 3953748) has the molecular formula C27H22N2O6S and a molecular weight of 502.55 g/mol. Its IUPAC name is dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 3953748
• Molecular Formula: C27H22N2O6S
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.12
• IUPAC Name: dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc(C(=O)OC)c1
• InChI: InChI=1S/C27H22N2O6S/c1-33-25(31)19-13-20(26(32)34-2)15-21(14-19)28-22(30)16-36-27-29-23(17-9-5-3-6-10-17)24(35-27)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,28,30)
• InChIKey: SXOOONUGNRGYTQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 107.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 3953748) is dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

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

The canonical SMILES for dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc(-c3ccccc3)c(-c3ccccc3)o2)cc(C(=O)OC)c1.

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

The InChIKey is SXOOONUGNRGYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S/c1-33-25(31)19-13-20(26(32)34-2)15-21(14-19)28-22(30)16-36-27-29-23(17-9-5-3-6-10-17)24(35-27)18-11-7-4-8-12-18/h3-15H,16H2,1-2H3,(H,28,30).

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

dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 502.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3953748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).