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

C17H17NO5S2 — CID 7282351

IUPAC(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C17H17NO5S2/c1-2-22-13-8-10(15-18-11(9-25-15)16(19)20)5-6-12(13)23-17(21)14-4-3-7-24-14/h3-8,11,15,18H,2,9H2,1H3,(H,19,20)/t11-,15-/m1/s1
InChIKeyJIHHGXRPBUHILB-IAQYHMDHSA-N
MW379.46 g/mol
LogP0.79
Rot. Bonds6

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

(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7282351) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7282351
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccs1
InChIInChI=1S/C17H17NO5S2/c1-2-22-13-8-10(15-18-11(9-25-15)16(19)20)5-6-12(13)23-17(21)14-4-3-7-24-14/h3-8,11,15,18H,2,9H2,1H3,(H,19,20)/t11-,15-/m1/s1
InChIKeyJIHHGXRPBUHILB-IAQYHMDHSA-N
XLogP0.79
TPSA92.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]-1,3-thiazolidin-3-ium-4-carboxylate
CID 4226688
(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
2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 3753643
(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-ethoxy-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenyl] thiophene-2-carboxylate
CID 1018628
2-methoxyethyl (4R)-4-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41300792
[2-ethoxy-4-[[(4-oxo-1,3-thiazolidin-2-ylidene)hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 168575824
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 7288244

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate (CID 7282351) is (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1cccs1.
What is the InChIKey of (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is JIHHGXRPBUHILB-IAQYHMDHSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-2-22-13-8-10(15-18-11(9-25-15)16(19)20)5-6-12(13)23-17(21)14-4-3-7-24-14/h3-8,11,15,18H,2,9H2,1H3,(H,19,20)/t11-,15-/m1/s1.
What are the key properties of (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate?
(2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[3-ethoxy-4-(thiophene-2-carbonyloxy)phenyl]-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7282351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).