2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C22H28N2O4S2 — CID 68903654

About 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 68903654) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 68903654
• Molecular Formula: C22H28N2O4S2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.15
• IUPAC Name: 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)O)cs2)cc1
• InChI: InChI=1S/C22H28N2O4S2/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-17(10-11-20(24)26)12-13-29-22-23-18(14-30-22)21(27)28/h6-9,14,17,19,25H,2-5,10-13H2,1H3,(H,27,28)
• InChIKey: RMUFEDJJZCPXAB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
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 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 68903654) is 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCC(O)c1ccc(N2C(=O)CCC2CCSc2nc(C(=O)O)cs2)cc1.

What is the InChIKey of 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is RMUFEDJJZCPXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-2-3-4-5-19(25)15-6-8-16(9-7-15)24-17(10-11-20(24)26)12-13-29-22-23-18(14-30-22)21(27)28/h6-9,14,17,19,25H,2-5,10-13H2,1H3,(H,27,28).

What are the key properties of 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 448.61 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68903654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).