3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid

C12H12BrNO4S — CID 113295957

IUPAC3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12BrNO4S/c1-18-10-4-7(13)2-3-8(10)11(15)14-6-19-5-9(14)12(16)17/h2-4,9H,5-6H2,1H3,(H,16,17)
InChIKeyHNLLWBKGHXLSGL-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.06
Rot. Bonds3

About 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid

3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 113295957) has the molecular formula C12H12BrNO4S and a molecular weight of 346.20 g/mol. Its IUPAC name is 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID113295957
Molecular FormulaC12H12BrNO4S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Name3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(Br)ccc1C(=O)N1CSCC1C(=O)O
InChIInChI=1S/C12H12BrNO4S/c1-18-10-4-7(13)2-3-8(10)11(15)14-6-19-5-9(14)12(16)17/h2-4,9H,5-6H2,1H3,(H,16,17)
InChIKeyHNLLWBKGHXLSGL-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901340
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
3-(2-methoxy-5-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359327
(4R)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 53215677
(4R)-3-(3-methoxythiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 81127529
1-(4-bromo-2-methoxybenzoyl)azetidine-3-carboxylic acid
CID 115368654
4-(4-bromo-2-methoxybenzoyl)thiomorpholine-3-carbonitrile
CID 122134535
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
(4-bromo-2-methoxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 78987496
(4-bromo-2-methoxyphenyl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 167131809
(4-bromo-2-methoxyphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 81344910
(4-bromo-2-methoxyphenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 79005801

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 113295957) is 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(Br)ccc1C(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HNLLWBKGHXLSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4S/c1-18-10-4-7(13)2-3-8(10)11(15)14-6-19-5-9(14)12(16)17/h2-4,9H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid?
3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 346.20 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 113295957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).