(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid

C11H8I3NO3S — CID 63404859

IUPAC(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H8I3NO3S/c12-5-1-6(9(14)7(13)2-5)10(16)15-4-19-3-8(15)11(17)18/h1-2,8H,3-4H2,(H,17,18)/t8-/m0/s1
InChIKeyLBSUQOUTARKLAE-QMMMGPOBSA-N
MW614.97 g/mol
LogP3.10
Rot. Bonds2

About (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63404859) has the molecular formula C11H8I3NO3S and a molecular weight of 614.97 g/mol. Its IUPAC name is (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID63404859
Molecular FormulaC11H8I3NO3S
Molecular Weight614.97 g/mol
Exact Mass614.74
IUPAC Name(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H8I3NO3S/c12-5-1-6(9(14)7(13)2-5)10(16)15-4-19-3-8(15)11(17)18/h1-2,8H,3-4H2,(H,17,18)/t8-/m0/s1
InChIKeyLBSUQOUTARKLAE-QMMMGPOBSA-N
XLogP3.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.97
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-4-hydroxy-1-(2,3,5-triiodobenzoyl)pyrrolidine-2-carboxylic acid
CID 64713169
(4R)-3-(2,5-dihydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107721616
3-(2,5-dimethylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24692471
(4R)-3-(2-chloro-5-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 106500237
(4R)-3-(5-fluoro-2-hydroxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 115298473
3-(5-bromo-2-chlorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 43359168
(4S)-3-benzoyl-1,3-thiazolidine-4-carboxylic acid
CID 11882190
3-(3,5-dibromobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 107971194
(4R)-3-(2,3,4-trifluorobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 79749977
2-methyl-1-(2,3,5-triiodobenzoyl)piperidine-4-carboxylic acid
CID 106742074
3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82880621
3-(5-fluoro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55144207

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid (CID 63404859) is (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LBSUQOUTARKLAE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H8I3NO3S/c12-5-1-6(9(14)7(13)2-5)10(16)15-4-19-3-8(15)11(17)18/h1-2,8H,3-4H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 614.97 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2,3,5-triiodobenzoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63404859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).