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

C15H18FNO3S — CID 63792230

IUPAC3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H18FNO3S/c1-2-4-14-17(12(9-21-14)15(19)20)13(18)8-10-5-3-6-11(16)7-10/h3,5-7,12,14H,2,4,8-9H2,1H3,(H,19,20)
InChIKeyCBHSPLMKFNCJBH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.52
Rot. Bonds5

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

3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792230) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792230
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCCC1SCC(C(=O)O)N1C(=O)Cc1cccc(F)c1
InChIInChI=1S/C15H18FNO3S/c1-2-4-14-17(12(9-21-14)15(19)20)13(18)8-10-5-3-6-11(16)7-10/h3,5-7,12,14H,2,4,8-9H2,1H3,(H,19,20)
InChIKeyCBHSPLMKFNCJBH-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(3-aminophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65350357
3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63790988
3-[2-(2-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792427
3-(3-phenylpropanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791346
2-ethyl-3-[(3-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781948
3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63792063
(2S,4S)-3-(2-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 809620
3-(3,4-difluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791881
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791131

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid (CID 63792230) is 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is CCCC1SCC(C(=O)O)N1C(=O)Cc1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CBHSPLMKFNCJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-4-14-17(12(9-21-14)15(19)20)13(18)8-10-5-3-6-11(16)7-10/h3,5-7,12,14H,2,4,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)acetyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).