(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C26H19N3O4S — CID 16507345

About (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 16507345) has the molecular formula C26H19N3O4S and a molecular weight of 469.52 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

• Compound Name: (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
• PubChem CID: 16507345
• Molecular Formula: C26H19N3O4S
• Molecular Weight: 469.52 g/mol
• Exact Mass: 469.11
• IUPAC Name: (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
• SMILES: N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2ncc(-c3ccccc3)o2)c1
• InChI: InChI=1S/C26H19N3O4S/c27-14-18-7-6-10-20(13-18)29-24(30)17-34-23-12-5-4-11-21(23)26(31)32-16-25-28-15-22(33-25)19-8-2-1-3-9-19/h1-13,15H,16-17H2,(H,29,30)
• InChIKey: LRNQMQZVAVMZJI-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 105.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.52
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?

The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 16507345) is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?

The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2ncc(-c3ccccc3)o2)c1.

What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?

The InChIKey is LRNQMQZVAVMZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O4S/c27-14-18-7-6-10-20(13-18)29-24(30)17-34-23-12-5-4-11-21(23)26(31)32-16-25-28-15-22(33-25)19-8-2-1-3-9-19/h1-13,15H,16-17H2,(H,29,30).

What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 469.52 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 16507345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).