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

C19H20BrNO4S — CID 17052792

IUPAC2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C19H20BrNO4S/c1-2-24-16-9-13(18-21-15(11-26-18)19(22)23)8-14(20)17(16)25-10-12-6-4-3-5-7-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyIAJWFABNVLHZAA-UHFFFAOYSA-N
MW438.34 g/mol
LogP4.22
Rot. Bonds7

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

2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 17052792) has the molecular formula C19H20BrNO4S and a molecular weight of 438.34 g/mol. Its IUPAC name is 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID17052792
Molecular FormulaC19H20BrNO4S
Molecular Weight438.34 g/mol
Exact Mass437.03
IUPAC Name2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OCc1ccccc1
InChIInChI=1S/C19H20BrNO4S/c1-2-24-16-9-13(18-21-15(11-26-18)19(22)23)8-14(20)17(16)25-10-12-6-4-3-5-7-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyIAJWFABNVLHZAA-UHFFFAOYSA-N
XLogP4.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 17052792) is 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is CCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OCc1ccccc1.
What is the InChIKey of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is IAJWFABNVLHZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4S/c1-2-24-16-9-13(18-21-15(11-26-18)19(22)23)8-14(20)17(16)25-10-12-6-4-3-5-7-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 438.34 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 17052792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).