3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

C13H15FN2O4S — CID 103996501

IUPAC3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(NC(=O)N2CSCC2C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O4S/c1-2-20-11-4-3-8(5-9(11)14)15-13(19)16-7-21-6-10(16)12(17)18/h3-5,10H,2,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyAWRKLCWGVCGWDE-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.22
Rot. Bonds4

About 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid

3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 103996501) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID103996501
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1ccc(NC(=O)N2CSCC2C(=O)O)cc1F
InChIInChI=1S/C13H15FN2O4S/c1-2-20-11-4-3-8(5-9(11)14)15-13(19)16-7-21-6-10(16)12(17)18/h3-5,10H,2,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyAWRKLCWGVCGWDE-UHFFFAOYSA-N
XLogP2.22
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65437388
3-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62814100
3-[(4-bromo-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 65436999
(4R)-3-[(4-acetamidophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183048
3-[(4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43437733
3-[[4-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61183483
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389
(4R)-3-[(2,5-difluoro-4-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 103586681
5-[(4-ethoxy-3-fluorophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688900
3-[(4-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 24690033
N-(4-ethoxy-3-fluorophenyl)adamantane-1-carboxamide
CID 60538227
3-[(4-sulfamoylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61185499

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 103996501) is 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCOc1ccc(NC(=O)N2CSCC2C(=O)O)cc1F.
What is the InChIKey of 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is AWRKLCWGVCGWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-2-20-11-4-3-8(5-9(11)14)15-13(19)16-7-21-6-10(16)12(17)18/h3-5,10H,2,6-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid?
3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 103996501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).