methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate

C24H29NO4S2 — CID 59166676

About methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate

methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate (PubChem CID 59166676) has the molecular formula C24H29NO4S2 and a molecular weight of 459.63 g/mol. Its IUPAC name is methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 59166676
• Molecular Formula: C24H29NO4S2
• Molecular Weight: 459.63 g/mol
• Exact Mass: 459.15
• IUPAC Name: methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate
• SMILES: CCCCCC(=O)c1ccc(N2C(=O)CSC2CCCc2ccc(C(=O)OC)s2)cc1
• InChI: InChI=1S/C24H29NO4S2/c1-3-4-5-8-20(26)17-10-12-18(13-11-17)25-22(27)16-30-23(25)9-6-7-19-14-15-21(31-19)24(28)29-2/h10-15,23H,3-9,16H2,1-2H3
• InChIKey: BWJZBOULCJYCNT-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 63.68 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.63
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate (CID 59166676) is methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate is CCCCCC(=O)c1ccc(N2C(=O)CSC2CCCc2ccc(C(=O)OC)s2)cc1.

What is the InChIKey of methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate?

The InChIKey is BWJZBOULCJYCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S2/c1-3-4-5-8-20(26)17-10-12-18(13-11-17)25-22(27)16-30-23(25)9-6-7-19-14-15-21(31-19)24(28)29-2/h10-15,23H,3-9,16H2,1-2H3.

What are the key properties of methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate?

methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[3-(4-hexanoylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 59166676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).