4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

C25H21N3O5S — CID 18897122

About 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid

4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (PubChem CID 18897122) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
• PubChem CID: 18897122
• Molecular Formula: C25H21N3O5S
• Molecular Weight: 475.53 g/mol
• Exact Mass: 475.12
• IUPAC Name: 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
• InChI: InChI=1S/C25H21N3O5S/c29-22(12-13-24(31)32)27-18-4-3-5-19(14-18)34-15-23(30)26-17-10-8-16(9-11-17)25-28-20-6-1-2-7-21(20)33-25/h1-11,14H,12-13,15H2,(H,26,30)(H,27,29)(H,31,32)
• InChIKey: XEUPBRLNIBFVKV-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid (CID 18897122) is 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc(SCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1.

What is the InChIKey of 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?

The InChIKey is XEUPBRLNIBFVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c29-22(12-13-24(31)32)27-18-4-3-5-19(14-18)34-15-23(30)26-17-10-8-16(9-11-17)25-28-20-6-1-2-7-21(20)33-25/h1-11,14H,12-13,15H2,(H,26,30)(H,27,29)(H,31,32).

What are the key properties of 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid?

4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid has a molecular weight of 475.53 g/mol, XLogP of 5.03, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[4-(1,3-benzoxazol-2-yl)anilino]-2-oxoethyl]sulfanylanilino]-4-oxobutanoic acid is sourced from PubChem (CID 18897122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).