3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C15H18FNO3S — CID 63780328

IUPAC3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H18FNO3S/c1-9(2)14-17(12(8-21-14)15(19)20)13(18)7-10-3-5-11(16)6-4-10/h3-6,9,12,14H,7-8H2,1-2H3,(H,19,20)
InChIKeyDGNMQKBTZRGKAH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.38
Rot. Bonds4

About 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63780328) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63780328
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C15H18FNO3S/c1-9(2)14-17(12(8-21-14)15(19)20)13(18)7-10-3-5-11(16)6-4-10/h3-6,9,12,14H,7-8H2,1-2H3,(H,19,20)
InChIKeyDGNMQKBTZRGKAH-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63780328) is 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is DGNMQKBTZRGKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-9(2)14-17(12(8-21-14)15(19)20)13(18)7-10-3-5-11(16)6-4-10/h3-6,9,12,14H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)acetyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63780328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).