3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

C14H15BrFNO3S — CID 63781568

IUPAC3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO3S/c1-7(2)13-17(11(6-21-13)14(19)20)12(18)9-4-3-8(15)5-10(9)16/h3-5,7,11,13H,6H2,1-2H3,(H,19,20)
InChIKeyFIYZVKAEMQDQBL-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.21
Rot. Bonds3

About 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63781568) has the molecular formula C14H15BrFNO3S and a molecular weight of 376.25 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63781568
Molecular FormulaC14H15BrFNO3S
Molecular Weight376.25 g/mol
Exact Mass374.99
IUPAC Name3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
SMILESCC(C)C1SCC(C(=O)O)N1C(=O)c1ccc(Br)cc1F
InChIInChI=1S/C14H15BrFNO3S/c1-7(2)13-17(11(6-21-13)14(19)20)12(18)9-4-3-8(15)5-10(9)16/h3-5,7,11,13H,6H2,1-2H3,(H,19,20)
InChIKeyFIYZVKAEMQDQBL-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033237
(2R,4S)-3-(2-chlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 93033230
(2S,4S)-3-(3-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 7361288
3-(4-bromo-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63782099
3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791065
3-(6-bromopyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 66462662
3-(3,5-dichlorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63780666
3-(6-oxo-1H-pyridine-3-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781226
butyl (2S,4R)-3-(2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 7362470
3-(4-methyl-1,2-oxazole-5-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 66335399
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
3-(4-chloro-1-ethylpyrrole-2-carbonyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63779447

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid (CID 63781568) is 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is CC(C)C1SCC(C(=O)O)N1C(=O)c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FIYZVKAEMQDQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO3S/c1-7(2)13-17(11(6-21-13)14(19)20)12(18)9-4-3-8(15)5-10(9)16/h3-5,7,11,13H,6H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid?
3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 376.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorobenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63781568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).