ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate

C31H48N2O5S — CID 10393046

About ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate

ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate (PubChem CID 10393046) has the molecular formula C31H48N2O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate
• PubChem CID: 10393046
• Molecular Formula: C31H48N2O5S
• Molecular Weight: 560.80 g/mol
• Exact Mass: 560.33
• IUPAC Name: ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate
• SMILES: CCCCCCCCCCCCCCCc1nnc(-c2ccc(OCC[C@H](OC(C)=O)C(=O)OCC)cc2)s1
• InChI: InChI=1S/C31H48N2O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-29-32-33-30(39-29)26-19-21-27(22-20-26)37-24-23-28(38-25(3)34)31(35)36-5-2/h19-22,28H,4-18,23-24H2,1-3H3/t28-/m0/s1
• InChIKey: KAXBDIQHGWELOD-NDEPHWFRSA-N
• XLogP: 8.10
• TPSA: 87.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.80
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate?

The IUPAC name of ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate (CID 10393046) is ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate.

What is the SMILES notation for ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate?

The canonical SMILES for ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate is CCCCCCCCCCCCCCCc1nnc(-c2ccc(OCC[C@H](OC(C)=O)C(=O)OCC)cc2)s1.

What is the InChIKey of ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate?

The InChIKey is KAXBDIQHGWELOD-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H48N2O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-29-32-33-30(39-29)26-19-21-27(22-20-26)37-24-23-28(38-25(3)34)31(35)36-5-2/h19-22,28H,4-18,23-24H2,1-3H3/t28-/m0/s1.

What are the key properties of ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate?

ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate has a molecular weight of 560.80 g/mol, XLogP of 8.10, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-acetyloxy-4-[4-(5-pentadecyl-1,3,4-thiadiazol-2-yl)phenoxy]butanoate is sourced from PubChem (CID 10393046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).