1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H16N2O5S — CID 119354021

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354021) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 119354021
• Molecular Formula: C17H16N2O5S
• Molecular Weight: 360.39 g/mol
• Exact Mass: 360.08
• IUPAC Name: 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
• SMILES: O=C(O)C1CCN(C(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)C1
• InChI: InChI=1S/C17H16N2O5S/c20-16(19-4-3-11(8-19)17(21)22)12-9-25-15(18-12)10-1-2-13-14(7-10)24-6-5-23-13/h1-2,7,9,11H,3-6,8H2,(H,21,22)
• InChIKey: QKHHQPGGDFVNNT-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.39
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119354021) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)C1.

What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QKHHQPGGDFVNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c20-16(19-4-3-11(8-19)17(21)22)12-9-25-15(18-12)10-1-2-13-14(7-10)24-6-5-23-13/h1-2,7,9,11H,3-6,8H2,(H,21,22).

What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).