2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

C14H17NO5S — CID 3245693

IUPAC2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1
InChIInChI=1S/C14H17NO5S/c1-2-19-12(16)7-20-10-5-3-9(4-6-10)13-15-11(8-21-13)14(17)18/h3-6,11,13,15H,2,7-8H2,1H3,(H,17,18)
InChIKeyMJQZSWSYPVCYIT-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.42
Rot. Bonds6

About 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3245693) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3245693
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1
InChIInChI=1S/C14H17NO5S/c1-2-19-12(16)7-20-10-5-3-9(4-6-10)13-15-11(8-21-13)14(17)18/h3-6,11,13,15H,2,7-8H2,1H3,(H,17,18)
InChIKeyMJQZSWSYPVCYIT-UHFFFAOYSA-N
XLogP1.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-{4-Methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}-1,3-thiazolidine-4-carboxylic acid
CID 3242869
3-Mercapto-2-(4-methoxy-benzylamino)-propionic acid
CID 11021047
2-(3,4-Dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 327596
2-(3-Ethoxy-4-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2787980
2-(4-Methoxyphenyl)-3-propanoyl-1,3-thiazolidine-4-carboxylic acid
CID 5309963
2-[4-(3-Piperidin-1-ylpropoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 46880387
Methyl 2-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-thiazolidine-4-carboxylate;oxalic acid
CID 49859944
2-{4-[(4-Fluorobenzyl)oxy]phenyl}-1,3-thiazolidine-4-carboxylic acid
CID 573377
2-(4-Hydroxy-3-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 2787098
(4R)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915701
2-(2,4-Dimethoxyphenyl)thiazolidine-4-carboxylic acid
CID 2827730
(4R)-3-acetyl-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 9551606

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 3245693) is 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is CCOC(=O)COc1ccc(C2NC(C(=O)O)CS2)cc1.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MJQZSWSYPVCYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-2-19-12(16)7-20-10-5-3-9(4-6-10)13-15-11(8-21-13)14(17)18/h3-6,11,13,15H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3245693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).