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

C13H14BrFN2O3S — CID 104780153

IUPAC3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O3S/c1-2-11-17(10(6-21-11)12(18)19)13(20)16-7-3-4-9(15)8(14)5-7/h3-5,10-11H,2,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyLZLRCGKYSWKLBD-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.36
Rot. Bonds3

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

3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 104780153) has the molecular formula C13H14BrFN2O3S and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID104780153
Molecular FormulaC13H14BrFN2O3S
Molecular Weight377.24 g/mol
Exact Mass375.99
IUPAC Name3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
SMILESCCC1SCC(C(=O)O)N1C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C13H14BrFN2O3S/c1-2-11-17(10(6-21-11)12(18)19)13(20)16-7-3-4-9(15)8(14)5-7/h3-5,10-11H,2,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyLZLRCGKYSWKLBD-UHFFFAOYSA-N
XLogP3.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-dichlorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63782084
3-[(2-bromophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63781929
2-ethyl-3-[(3-fluoro-2-methylphenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63779580
3-[(4-cyanophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780153
3-(2-bromo-6-fluorobenzoyl)-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 114558529
2-ethyl-3-(4-fluoro-3-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792343
3-[(2-chloro-5-methylphenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 107627932
1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 104780124
2-ethyl-3-[(3-fluorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 63781948
3-[(4-bromo-2,5-difluorophenyl)carbamoyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107614404
2-ethyl-3-(ethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792402
2-ethyl-3-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63791180

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid (CID 104780153) is 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is CCC1SCC(C(=O)O)N1C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LZLRCGKYSWKLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3S/c1-2-11-17(10(6-21-11)12(18)19)13(20)16-7-3-4-9(15)8(14)5-7/h3-5,10-11H,2,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid?
3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 377.24 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 104780153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).