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

C20H23NO4S — CID 5078204

IUPAC2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C20H23NO4S/c1-3-24-18-10-15(19-21-16(12-26-19)20(22)23)7-8-17(18)25-11-14-6-4-5-13(2)9-14/h4-10,16,19,21H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyWGTNRVFHDJIHAW-UHFFFAOYSA-N
MW373.47 g/mol
LogP1.40
Rot. Bonds7

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

2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 5078204) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID5078204
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1cccc(C)c1
InChIInChI=1S/C20H23NO4S/c1-3-24-18-10-15(19-21-16(12-26-19)20(22)23)7-8-17(18)25-11-14-6-4-5-13(2)9-14/h4-10,16,19,21H,3,11-12H2,1-2H3,(H,22,23)
InChIKeyWGTNRVFHDJIHAW-UHFFFAOYSA-N
XLogP1.40
TPSA75.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 51.40
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
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688
2-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 5082076
(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7282351
3-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22684129
(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
4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoic acid
CID 20991295
(2R,4R)-2-[3-[(2-fluorophenoxy)methyl]-4-methoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 7662029
(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
(5E)-5-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 19201254
(1R,2R,6S,7R)-4-[[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126409267

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 5078204) is 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCc1cccc(C)c1.
What is the InChIKey of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is WGTNRVFHDJIHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-3-24-18-10-15(19-21-16(12-26-19)20(22)23)7-8-17(18)25-11-14-6-4-5-13(2)9-14/h4-10,16,19,21H,3,11-12H2,1-2H3,(H,22,23).
What are the key properties of 2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
2-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 373.47 g/mol, XLogP of 1.40, 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-[(3-methylphenyl)methoxy]phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 5078204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).