2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C23H21NO3S2 — CID 59759414

About 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59759414) has the molecular formula C23H21NO3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 59759414
• Molecular Formula: C23H21NO3S2
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.10
• IUPAC Name: 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CC(C)(Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1)C(=O)O
• InChI: InChI=1S/C23H21NO3S2/c1-23(2,21(25)26)29-22-24-19(16-28-22)14-15-27-20-12-10-18(11-13-20)9-8-17-6-4-3-5-7-17/h3-7,10-13,16H,14-15H2,1-2H3,(H,25,26)
• InChIKey: GNRBAKQWAJQCKY-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59759414) is 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ccc(C#Cc3ccccc3)cc2)cs1)C(=O)O.

What is the InChIKey of 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is GNRBAKQWAJQCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3S2/c1-23(2,21(25)26)29-22-24-19(16-28-22)14-15-27-20-12-10-18(11-13-20)9-8-17-6-4-3-5-7-17/h3-7,10-13,16H,14-15H2,1-2H3,(H,25,26).

What are the key properties of 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 423.56 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59759414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).