2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

C12H14BrNO4S — CID 46736084

IUPAC2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1O
InChIInChI=1S/C12H14BrNO4S/c1-2-18-9-4-6(3-7(13)10(9)15)11-14-8(5-19-11)12(16)17/h3-4,8,11,14-15H,2,5H2,1H3,(H,16,17)
InChIKeyRKOSVMICMGPCSO-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.34
Rot. Bonds4

About 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid

2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 46736084) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID46736084
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1O
InChIInChI=1S/C12H14BrNO4S/c1-2-18-9-4-6(3-7(13)10(9)15)11-14-8(5-19-11)12(16)17/h3-4,8,11,14-15H,2,5H2,1H3,(H,16,17)
InChIKeyRKOSVMICMGPCSO-UHFFFAOYSA-N
XLogP2.34
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 17052792
(2S,4R)-2-(3,4-diethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 703230
(2S,4S)-2-(3-ethoxy-2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 866464
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095
(2R,4R)-2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1044863
(2R,4S)-2-[3-ethoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651099
2-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 17026692
(2R,4S)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280010
(2R,4R)-2-(4-benzoyloxy-3-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 7280005
(2S,4S)-2-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 1088908
(2S,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817643
(2R,4R)-2-(5-chloro-2-ethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 817644

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 46736084) is 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is RKOSVMICMGPCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-2-18-9-4-6(3-7(13)10(9)15)11-14-8(5-19-11)12(16)17/h3-4,8,11,14-15H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 46736084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).