6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid

C27H27NO4S — CID 121270091

About 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid (PubChem CID 121270091) has the molecular formula C27H27NO4S and a molecular weight of 462.59 g/mol. Its IUPAC name is 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270091
• Molecular Formula: C27H27NO4S
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.17
• IUPAC Name: 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(c1ccccc1OCCCCCC(=O)O)c1sc(C)nc1-c1ccc(-c2ccco2)cc1
• InChI: InChI=1S/C27H27NO4S/c1-19-28-27(21-14-12-20(13-15-21)23-10-7-17-32-23)25(33-19)18-22-8-4-5-9-24(22)31-16-6-2-3-11-26(29)30/h4-5,7-10,12-15,17H,2-3,6,11,16,18H2,1H3,(H,29,30)/i18D
• InChIKey: FUKDYPXSNLERHQ-VAAKKRCDSA-N
• XLogP: 6.99
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid (CID 121270091) is 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)c1sc(C)nc1-c1ccc(-c2ccco2)cc1.

What is the InChIKey of 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid?

The InChIKey is FUKDYPXSNLERHQ-VAAKKRCDSA-N. The full InChI is InChI=1S/C27H27NO4S/c1-19-28-27(21-14-12-20(13-15-21)23-10-7-17-32-23)25(33-19)18-22-8-4-5-9-24(22)31-16-6-2-3-11-26(29)30/h4-5,7-10,12-15,17H,2-3,6,11,16,18H2,1H3,(H,29,30)/i18D.

What are the key properties of 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid?

6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 462.59 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[deuterio-[4-[4-(furan-2-yl)phenyl]-2-methyl-1,3-thiazol-5-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).