2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid

C20H20FNO5S — CID 42728567

IUPAC2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SCC(C(=O)O)N2C(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20FNO5S/c1-26-16-8-5-13(10-17(16)27-2)19-22(15(11-28-19)20(24)25)18(23)9-12-3-6-14(21)7-4-12/h3-8,10,15,19H,9,11H2,1-2H3,(H,24,25)
InChIKeyVUXFKWVZOWQBTD-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.11
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid

2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 42728567) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID42728567
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2SCC(C(=O)O)N2C(=O)Cc2ccc(F)cc2)cc1OC
InChIInChI=1S/C20H20FNO5S/c1-26-16-8-5-13(10-17(16)27-2)19-22(15(11-28-19)20(24)25)18(23)9-12-3-6-14(21)7-4-12/h3-8,10,15,19H,9,11H2,1-2H3,(H,24,25)
InChIKeyVUXFKWVZOWQBTD-UHFFFAOYSA-N
XLogP3.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 42728567) is 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2SCC(C(=O)O)N2C(=O)Cc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VUXFKWVZOWQBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-26-16-8-5-13(10-17(16)27-2)19-22(15(11-28-19)20(24)25)18(23)9-12-3-6-14(21)7-4-12/h3-8,10,15,19H,9,11H2,1-2H3,(H,24,25).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 405.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3-[2-(4-fluorophenyl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 42728567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).