3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H11I2NO4S — CID 63792827

IUPAC3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C12H11I2NO4S/c1-5-15(9(4-20-5)12(18)19)11(17)7-2-6(13)3-8(14)10(7)16/h2-3,5,9,16H,4H2,1H3,(H,18,19)
InChIKeyHFXIFHVIRGUEHW-UHFFFAOYSA-N
MW519.10 g/mol
LogP2.59
Rot. Bonds2

About 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63792827) has the molecular formula C12H11I2NO4S and a molecular weight of 519.10 g/mol. Its IUPAC name is 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63792827
Molecular FormulaC12H11I2NO4S
Molecular Weight519.10 g/mol
Exact Mass518.85
IUPAC Name3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1cc(I)cc(I)c1O
InChIInChI=1S/C12H11I2NO4S/c1-5-15(9(4-20-5)12(18)19)11(17)7-2-6(13)3-8(14)10(7)16/h2-3,5,9,16H,4H2,1H3,(H,18,19)
InChIKeyHFXIFHVIRGUEHW-UHFFFAOYSA-N
XLogP2.59
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.10
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791430
3-(3-chloro-4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103219146
3-(2,4-dichlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791942
3-(2-hydroxy-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63790731
3-(2-chloro-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 106860578
3-(4-chloro-2-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791065
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
(2S)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-2-carboxylic acid
CID 66264253
3-(2,4-dimethoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793202
2-methyl-3-(5-methylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 114819012
3-(4-fluoro-3-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792472
3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63792827) is 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1cc(I)cc(I)c1O.
What is the InChIKey of 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is HFXIFHVIRGUEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I2NO4S/c1-5-15(9(4-20-5)12(18)19)11(17)7-2-6(13)3-8(14)10(7)16/h2-3,5,9,16H,4H2,1H3,(H,18,19).
What are the key properties of 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 519.10 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63792827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).