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

C23H30N2O3S2 — CID 70970618

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

2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70970618) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 70970618
• Molecular Formula: C23H30N2O3S2
• Molecular Weight: 446.64 g/mol
• Exact Mass: 446.17
• IUPAC Name: 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CCCCCCCc1ccc(N2C(=O)CC[C@@H]2CCSc2nc(C(=O)O)cs2)cc1
• InChI: InChI=1S/C23H30N2O3S2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)25-19(12-13-21(25)26)14-15-29-23-24-20(16-30-23)22(27)28/h8-11,16,19H,2-7,12-15H2,1H3,(H,27,28)/t19-/m1/s1
• InChIKey: RKOKNZMMCRTYFG-LJQANCHMSA-N
• XLogP: 6.03
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 70970618) is 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is CCCCCCCc1ccc(N2C(=O)CC[C@@H]2CCSc2nc(C(=O)O)cs2)cc1.

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

The InChIKey is RKOKNZMMCRTYFG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)25-19(12-13-21(25)26)14-15-29-23-24-20(16-30-23)22(27)28/h8-11,16,19H,2-7,12-15H2,1H3,(H,27,28)/t19-/m1/s1.

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

2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 446.64 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R)-1-(4-heptylphenyl)-5-oxopyrrolidin-2-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70970618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).