5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane

C24H33NO3S2 — CID 143636457

About 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane

5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane (PubChem CID 143636457) has the molecular formula C24H33NO3S2 and a molecular weight of 447.67 g/mol. Its IUPAC name is 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane.

Molecular Properties

• Compound Name: 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane
• PubChem CID: 143636457
• Molecular Formula: C24H33NO3S2
• Molecular Weight: 447.67 g/mol
• Exact Mass: 447.19
• IUPAC Name: 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane
• SMILES: C.CCCCCCc1ccc(N2C(=O)CSC2CCCc2ccc(C(=O)O)s2)cc1
• InChI: InChI=1S/C23H29NO3S2.CH4/c1-2-3-4-5-7-17-10-12-18(13-11-17)24-21(25)16-28-22(24)9-6-8-19-14-15-20(29-19)23(26)27;/h10-15,22H,2-9,16H2,1H3,(H,26,27);1H4
• InChIKey: SZERZAGSDRYHIB-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.67
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane?

The IUPAC name of 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane (CID 143636457) is 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane.

What is the SMILES notation for 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane?

The canonical SMILES for 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane is C.CCCCCCc1ccc(N2C(=O)CSC2CCCc2ccc(C(=O)O)s2)cc1.

What is the InChIKey of 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane?

The InChIKey is SZERZAGSDRYHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S2.CH4/c1-2-3-4-5-7-17-10-12-18(13-11-17)24-21(25)16-28-22(24)9-6-8-19-14-15-20(29-19)23(26)27;/h10-15,22H,2-9,16H2,1H3,(H,26,27);1H4.

What are the key properties of 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane?

5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane has a molecular weight of 447.67 g/mol, XLogP of 6.63, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-(4-hexylphenyl)-4-oxo-1,3-thiazolidin-2-yl]propyl]thiophene-2-carboxylic acid;methane is sourced from PubChem (CID 143636457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).