[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C24H21N3O4S2 — CID 43042716

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 43042716) has the molecular formula C24H21N3O4S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

• Compound Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• PubChem CID: 43042716
• Molecular Formula: C24H21N3O4S2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.10
• IUPAC Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
• SMILES: Cc1cc(NC(=O)C(OC(=O)c2ccc(SCc3csc(C)n3)cc2)c2ccccc2)no1
• InChI: InChI=1S/C24H21N3O4S2/c1-15-12-21(27-31-15)26-23(28)22(17-6-4-3-5-7-17)30-24(29)18-8-10-20(11-9-18)33-14-19-13-32-16(2)25-19/h3-13,22H,14H2,1-2H3,(H,26,27,28)
• InChIKey: XYLUIZFKOPQFOT-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 43042716) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1cc(NC(=O)C(OC(=O)c2ccc(SCc3csc(C)n3)cc2)c2ccccc2)no1.

What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

The InChIKey is XYLUIZFKOPQFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S2/c1-15-12-21(27-31-15)26-23(28)22(17-6-4-3-5-7-17)30-24(29)18-8-10-20(11-9-18)33-14-19-13-32-16(2)25-19/h3-13,22H,14H2,1-2H3,(H,26,27,28).

What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 479.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 43042716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).