2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

C27H48N2O2S2 — CID 58167611

About 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid

2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (PubChem CID 58167611) has the molecular formula C27H48N2O2S2 and a molecular weight of 496.83 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
• PubChem CID: 58167611
• Molecular Formula: C27H48N2O2S2
• Molecular Weight: 496.83 g/mol
• Exact Mass: 496.32
• IUPAC Name: 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid
• SMILES: C/C(=C\CSCC(Nc1csc(C)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C27H48N2O2S2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-32-18-25(27(30)31)29-26-19-33-24(6)28-26/h16,19-22,25,29H,7-15,17-18H2,1-6H3,(H,30,31)/b23-16+
• InChIKey: YQKGPAZMXHTIFV-XQNSMLJCSA-N
• XLogP: 8.44
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.83
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?

The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid (CID 58167611) is 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?

The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is C/C(=C\CSCC(Nc1csc(C)n1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?

The InChIKey is YQKGPAZMXHTIFV-XQNSMLJCSA-N. The full InChI is InChI=1S/C27H48N2O2S2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-32-18-25(27(30)31)29-26-19-33-24(6)28-26/h16,19-22,25,29H,7-15,17-18H2,1-6H3,(H,30,31)/b23-16+.

What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid?

2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid has a molecular weight of 496.83 g/mol, XLogP of 8.44, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-1,3-thiazol-4-yl)amino]-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 58167611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).