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

C19H20FNO4S — CID 6965261

IUPAC(2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-2-24-17-9-13(18-21-15(11-26-18)19(22)23)5-8-16(17)25-10-12-3-6-14(20)7-4-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18-/m0/s1
InChIKeyXAVZZPVOFMSZEX-YJBOKZPZSA-N
MW377.44 g/mol
LogP1.23
Rot. Bonds7

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

(2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 6965261) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID6965261
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-2-24-17-9-13(18-21-15(11-26-18)19(22)23)5-8-16(17)25-10-12-3-6-14(20)7-4-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18-/m0/s1
InChIKeyXAVZZPVOFMSZEX-YJBOKZPZSA-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

2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5078204
2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5082076
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688
(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7282351
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
(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
(2R,4S)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929014
(2S,4R)-2-(2-ethoxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929016
2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5175011
methyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846730
ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846728

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 6965261) is (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is XAVZZPVOFMSZEX-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-2-24-17-9-13(18-21-15(11-26-18)19(22)23)5-8-16(17)25-10-12-3-6-14(20)7-4-12/h3-9,15,18,21H,2,10-11H2,1H3,(H,22,23)/t15-,18-/m0/s1.
What are the key properties of (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4R)-2-[3-ethoxy-4-[(4-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 (2S,4R)-2-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 6965261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).