1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C16H15FN2O3S — CID 119257151

IUPAC1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C16H15FN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-23-13(18-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)
InChIKeyXLJOHBLJNKQTLF-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.89
Rot. Bonds3

About 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257151) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257151
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2csc(-c3ccccc3F)n2)C1
InChIInChI=1S/C16H15FN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-23-13(18-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22)
InChIKeyXLJOHBLJNKQTLF-UHFFFAOYSA-N
XLogP2.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257151) is 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2csc(-c3ccccc3F)n2)C1.
What is the InChIKey of 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is XLJOHBLJNKQTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-16(15(21)22)6-7-19(9-16)14(20)12-8-23-13(18-12)10-4-2-3-5-11(10)17/h2-5,8H,6-7,9H2,1H3,(H,21,22).
What are the key properties of 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).