(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

C19H18F3NO4S — CID 51857496

IUPAC(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO4S/c1-26-16-6-5-11(17-23-15(10-28-17)18(24)25)7-12(16)9-27-14-4-2-3-13(8-14)19(20,21)22/h2-8,15,17,23H,9-10H2,1H3,(H,24,25)/t15-,17-/m0/s1
InChIKeyMRXWHGREHHBFCQ-RDJZCZTQSA-N
MW413.42 g/mol
LogP4.08
Rot. Bonds6

About (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid

(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 51857496) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID51857496
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Name(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCOc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3NO4S/c1-26-16-6-5-11(17-23-15(10-28-17)18(24)25)7-12(16)9-27-14-4-2-3-13(8-14)19(20,21)22/h2-8,15,17,23H,9-10H2,1H3,(H,24,25)/t15-,17-/m0/s1
InChIKeyMRXWHGREHHBFCQ-RDJZCZTQSA-N
XLogP4.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid (CID 51857496) is (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is COc1ccc([C@H]2N[C@H](C(=O)O)CS2)cc1COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is MRXWHGREHHBFCQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-26-16-6-5-11(17-23-15(10-28-17)18(24)25)7-12(16)9-27-14-4-2-3-13(8-14)19(20,21)22/h2-8,15,17,23H,9-10H2,1H3,(H,24,25)/t15-,17-/m0/s1.
What are the key properties of (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid?
(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 413.42 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 51857496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).