3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H12INO3S — CID 63791430

IUPAC3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc(I)cc1
InChIInChI=1S/C12H12INO3S/c1-7-14(10(6-18-7)12(16)17)11(15)8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,16,17)
InChIKeyARQQTXBEXGFFNP-UHFFFAOYSA-N
MW377.20 g/mol
LogP2.28
Rot. Bonds2

About 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791430) has the molecular formula C12H12INO3S and a molecular weight of 377.20 g/mol. Its IUPAC name is 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791430
Molecular FormulaC12H12INO3S
Molecular Weight377.20 g/mol
Exact Mass376.96
IUPAC Name3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCC1SCC(C(=O)O)N1C(=O)c1ccc(I)cc1
InChIInChI=1S/C12H12INO3S/c1-7-14(10(6-18-7)12(16)17)11(15)8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,16,17)
InChIKeyARQQTXBEXGFFNP-UHFFFAOYSA-N
XLogP2.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792654
3-(4-carbamoylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793205
3-(3-chloro-4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103219146
3-(4-fluoro-3-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792472
2-methyl-3-(pyridazine-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 104669661
3-(3-amino-4-methylbenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792511
3-(3,5-difluorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63793201
3-(4-bromo-3-chlorobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 81290888
3-(2-hydroxy-3,5-diiodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792827
2-methyl-3-(5-methylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 114819012
3-(3-fluoro-4-methoxybenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792333
2-methyl-3-(3-methylthiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792326

Frequently Asked Questions

What is the IUPAC name of 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791430) is 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is CC1SCC(C(=O)O)N1C(=O)c1ccc(I)cc1.
What is the InChIKey of 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ARQQTXBEXGFFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3S/c1-7-14(10(6-18-7)12(16)17)11(15)8-2-4-9(13)5-3-8/h2-5,7,10H,6H2,1H3,(H,16,17).
What are the key properties of 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 377.20 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iodobenzoyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).