2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate

C14H18N2O5S — CID 4226688

IUPAC2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCC(N)=O
InChIInChI=1S/C14H18N2O5S/c1-2-20-11-5-8(3-4-10(11)21-6-12(15)17)13-16-9(7-22-13)14(18)19/h3-5,9,13,16H,2,6-7H2,1H3,(H2,15,17)(H,18,19)
InChIKeySVPAPNVYEIGMSQ-UHFFFAOYSA-N
MW326.37 g/mol
LogP-1.62
Rot. Bonds7

About 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate

2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 4226688) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID4226688
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCC(N)=O
InChIInChI=1S/C14H18N2O5S/c1-2-20-11-5-8(3-4-10(11)21-6-12(15)17)13-16-9(7-22-13)14(18)19/h3-5,9,13,16H,2,6-7H2,1H3,(H2,15,17)(H,18,19)
InChIKeySVPAPNVYEIGMSQ-UHFFFAOYSA-N
XLogP-1.62
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[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
(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
2-[2-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetamide
CID 1223156
2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 4111322
3-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 57361203
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
2-[4-[(Z)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-ethoxyphenoxy]acetamide
CID 697071
(2S,4S)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651095
(2S,4R)-2-[4-(carboxymethoxy)-3-ethoxyphenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40651093

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 4226688) is 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1cc(C2[NH2+]C(C(=O)[O-])CS2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is SVPAPNVYEIGMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-2-20-11-5-8(3-4-10(11)21-6-12(15)17)13-16-9(7-22-13)14(18)19/h3-5,9,13,16H,2,6-7H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 326.37 g/mol, XLogP of -1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 4226688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).