2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C21H22N2O5S2 — CID 72552149

About 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 72552149) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 72552149
• Molecular Formula: C21H22N2O5S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.10
• IUPAC Name: 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1csc(SCCN2C(=O)CCC2COc2cccc3c2CCCC3=O)n1
• InChI: InChI=1S/C21H22N2O5S2/c24-17-5-1-4-15-14(17)3-2-6-18(15)28-11-13-7-8-19(25)23(13)9-10-29-21-22-16(12-30-21)20(26)27/h2-3,6,12-13H,1,4-5,7-11H2,(H,26,27)
• InChIKey: FVBBGDZPQBSWGQ-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 72552149) is 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CCC2COc2cccc3c2CCCC3=O)n1.

What is the InChIKey of 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is FVBBGDZPQBSWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c24-17-5-1-4-15-14(17)3-2-6-18(15)28-11-13-7-8-19(25)23(13)9-10-29-21-22-16(12-30-21)20(26)27/h2-3,6,12-13H,1,4-5,7-11H2,(H,26,27).

What are the key properties of 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?

2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-oxo-5-[(5-oxo-7,8-dihydro-6H-naphthalen-1-yl)oxymethyl]pyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 72552149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).