2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

C14H17FN2O3S — CID 63781546

IUPAC2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3S/c1-3-12-17(11(8-21-12)13(18)19)14(20)16(2)10-6-4-9(15)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,18,19)
InChIKeyZMUUMHSXOCRRLB-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.62
Rot. Bonds3

About 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid

2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781546) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781546
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)N(C)c1ccc(F)cc1
InChIInChI=1S/C14H17FN2O3S/c1-3-12-17(11(8-21-12)13(18)19)14(20)16(2)10-6-4-9(15)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,18,19)
InChIKeyZMUUMHSXOCRRLB-UHFFFAOYSA-N
XLogP2.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-3-[(3-hydroxyphenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 107737186
2-ethyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 77006798
3-(3,5-difluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63792890
2-ethyl-3-[1-hydroxypropan-2-yl(methyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 104553162
2-ethyl-3-[methyl(2-methylpropyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63780350
3-[2,2-dimethylpropyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781187
2-ethyl-3-[methyl(pentyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781779
2-ethyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792553
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
2-ethyl-3-[methyl(2-thiophen-2-ylethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 79488714
3-[cyclohexyl(methyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780503
2-ethyl-3-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 112662886

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid (CID 63781546) is 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)N(C)c1ccc(F)cc1.
What is the InChIKey of 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZMUUMHSXOCRRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-3-12-17(11(8-21-12)13(18)19)14(20)16(2)10-6-4-9(15)5-7-10/h4-7,11-12H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid?
2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(4-fluorophenyl)-methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).