2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate

C19H20FNO4S — CID 5082076

IUPAC2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1ccccc1F
InChIInChI=1S/C19H20FNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyWUSNVOXWCRLSLK-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.23
Rot. Bonds7

About 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate

2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 5082076) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID5082076
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1ccccc1F
InChIInChI=1S/C19H20FNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)
InChIKeyWUSNVOXWCRLSLK-UHFFFAOYSA-N
XLogP1.23
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 6965261
(2S,4S)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7662032
(2R,4R)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7662029
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5078204
2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5175011
(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7282351
(2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929016
(2R,4S)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929014
methyl 4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846709
2-acetamido-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 4768172
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 5082076) is 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1ccccc1F.
What is the InChIKey of 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is WUSNVOXWCRLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-2-24-17-9-12(18-21-15(11-26-18)19(22)23)7-8-16(17)25-10-13-5-3-4-6-14(13)20/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23).
What are the key properties of 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 5082076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).