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

C12H14BrNO4S — CID 3786989

IUPAC2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OC
InChIInChI=1S/C12H14BrNO4S/c1-17-9-4-6(3-7(13)10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)
InChIKeyFFMDVOVHWSCKHF-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.25
Rot. Bonds4

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

2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3786989) has the molecular formula C12H14BrNO4S and a molecular weight of 348.22 g/mol. Its IUPAC name is 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID3786989
Molecular FormulaC12H14BrNO4S
Molecular Weight348.22 g/mol
Exact Mass346.98
IUPAC Name2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OC
InChIInChI=1S/C12H14BrNO4S/c1-17-9-4-6(3-7(13)10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16)
InChIKeyFFMDVOVHWSCKHF-UHFFFAOYSA-N
XLogP2.25
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 3786989) is 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is COc1cc(C2NC(C(=O)O)CS2)cc(Br)c1OC.
What is the InChIKey of 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is FFMDVOVHWSCKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4S/c1-17-9-4-6(3-7(13)10(9)18-2)11-14-8(5-19-11)12(15)16/h3-4,8,11,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3786989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).