2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

C14H16F3NO4S — CID 3242869

IUPAC2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)CS2)cc1COCC(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c1-21-11-3-2-8(12-18-10(6-23-12)13(19)20)4-9(11)5-22-7-14(15,16)17/h2-4,10,12,18H,5-7H2,1H3,(H,19,20)
InChIKeyROVUMDZPGHDPPQ-UHFFFAOYSA-N
MW351.35 g/mol
LogP2.56
Rot. Bonds6

About 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid

2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 3242869) has the molecular formula C14H16F3NO4S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID3242869
Molecular FormulaC14H16F3NO4S
Molecular Weight351.35 g/mol
Exact Mass351.08
IUPAC Name2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc(C2NC(C(=O)O)CS2)cc1COCC(F)(F)F
InChIInChI=1S/C14H16F3NO4S/c1-21-11-3-2-8(12-18-10(6-23-12)13(19)20)4-9(11)5-22-7-14(15,16)17/h2-4,10,12,18H,5-7H2,1H3,(H,19,20)
InChIKeyROVUMDZPGHDPPQ-UHFFFAOYSA-N
XLogP2.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(2-Ethoxy-2-oxoethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3245693
2-[4-(3-Piperidin-1-ylpropoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 46880387
2-{4-[(4-Fluorobenzyl)oxy]phenyl}-1,3-thiazolidine-4-carboxylic acid
CID 573377
(4R)-2-(2-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 12915701
2-(2,4-Dimethoxyphenyl)thiazolidine-4-carboxylic acid
CID 2827730
2-{4-[(3-Fluorobenzyl)oxy]phenyl}-1,3-thiazolidine-4-carboxylic acid
CID 3490410
(4R)-2-(4-methoxyphenyl)thiazolidine-4-carboxylic acid
CID 6610613
2-(4-Methoxy-phenyl)-thiazolidine-4-carboxylic acid
CID 2827728
2-(2-Methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 3130976
(4R)-2-(2,4-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 6610557
2-(3-Ethoxy-4-((3-methylbenzyl)oxy)phenyl)thiazolidine-4-carboxylic acid
CID 3155746
(4R)-2-(3-((4-chloro-2-isopropyl-6-methylphenoxy)methyl)-4-methoxyphenyl)thiazolidine-4-carboxylic acid
CID 44419099

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 3242869) is 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc(C2NC(C(=O)O)CS2)cc1COCC(F)(F)F.
What is the InChIKey of 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ROVUMDZPGHDPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4S/c1-21-11-3-2-8(12-18-10(6-23-12)13(19)20)4-9(11)5-22-7-14(15,16)17/h2-4,10,12,18H,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid?
2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 351.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 3242869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).