3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid

C11H9Br2NO3S — CID 107971194

IUPAC3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H9Br2NO3S/c12-7-1-6(2-8(13)3-7)10(15)14-5-18-4-9(14)11(16)17/h1-3,9H,4-5H2,(H,16,17)
InChIKeyITNFMXILZJNQLW-UHFFFAOYSA-N
MW395.07 g/mol
LogP2.81
Rot. Bonds2

About 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 107971194) has the molecular formula C11H9Br2NO3S and a molecular weight of 395.07 g/mol. Its IUPAC name is 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID107971194
Molecular FormulaC11H9Br2NO3S
Molecular Weight395.07 g/mol
Exact Mass392.87
IUPAC Name3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)C1CSCN1C(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C11H9Br2NO3S/c12-7-1-6(2-8(13)3-7)10(15)14-5-18-4-9(14)11(16)17/h1-3,9H,4-5H2,(H,16,17)
InChIKeyITNFMXILZJNQLW-UHFFFAOYSA-N
XLogP2.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.07
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4,5-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63184099
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677
(4R)-3-(3,5-dichloro-4-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144844
3-(5-fluoropyridine-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104785479
3-(4-propan-2-ylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 24693101
3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 113295957
(4R)-3-(1,3-benzothiazole-6-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143328
(4R)-3-(4-butylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61144010
3-[3-(dimethylamino)benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43329177
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 107971194) is 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)C1CSCN1C(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ITNFMXILZJNQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2NO3S/c12-7-1-6(2-8(13)3-7)10(15)14-5-18-4-9(14)11(16)17/h1-3,9H,4-5H2,(H,16,17).
What are the key properties of 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 395.07 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 107971194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).