(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

C17H15NO4S — CID 7288244

IUPAC(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C(Oc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1)c1ccccc1
InChIInChI=1S/C17H15NO4S/c19-16(20)14-10-23-15(18-14)12-7-4-8-13(9-12)22-17(21)11-5-2-1-3-6-11/h1-9,14-15,18H,10H2,(H,19,20)/t14-,15-/m0/s1
InChIKeyIUHBNOBWZKFEHP-GJZGRUSLSA-N
MW329.38 g/mol
LogP0.33
Rot. Bonds4

About (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate

(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 7288244) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID7288244
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
SMILESO=C(Oc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1)c1ccccc1
InChIInChI=1S/C17H15NO4S/c19-16(20)14-10-23-15(18-14)12-7-4-8-13(9-12)22-17(21)11-5-2-1-3-6-11/h1-9,14-15,18H,10H2,(H,19,20)/t14-,15-/m0/s1
InChIKeyIUHBNOBWZKFEHP-GJZGRUSLSA-N
XLogP0.33
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2-(3-bromophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6929037
2-(3,4-dichlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 4111322
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
(2S,4S)-2-(4-methylphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6934774
(2S,4S)-2-(2-hydroxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923941
(2R,4S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6922415
(2S,4S)-2-(2-chlorophenyl)-1,3-thiazolidin-3-ium-4-carboxylate
CID 6923329
(3-ethenylphenyl) benzoate
CID 18762156
cobalt(2+);phenyl benzoate;diacetate
CID 163661272
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[3-(2-methylcyclopropanecarbonyl)oxyphenyl] benzoate
CID 75426483
propan-2-yl (2S,4S)-2-phenyl-1,3-thiazolidin-3-ium-4-carboxylate
CID 7412520

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate (CID 7288244) is (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is O=C(Oc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1)c1ccccc1.
What is the InChIKey of (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is IUHBNOBWZKFEHP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H15NO4S/c19-16(20)14-10-23-15(18-14)12-7-4-8-13(9-12)22-17(21)11-5-2-1-3-6-11/h1-9,14-15,18H,10H2,(H,19,20)/t14-,15-/m0/s1.
What are the key properties of (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate?
(2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 329.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-benzoyloxyphenyl)-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 7288244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).