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

C17H15I2NO3S — CID 7567923

IUPAC(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](c2cc(I)c(OCc3ccccc3)c(I)c2)N1
InChIInChI=1S/C17H15I2NO3S/c18-12-6-11(16-20-14(9-24-16)17(21)22)7-13(19)15(12)23-8-10-4-2-1-3-5-10/h1-7,14,16,20H,8-9H2,(H,21,22)/t14-,16+/m0/s1
InChIKeyKGAXNOCBWLFYES-GOEBONIOSA-N
MW567.19 g/mol
LogP4.26
Rot. Bonds5

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

(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 7567923) has the molecular formula C17H15I2NO3S and a molecular weight of 567.19 g/mol. Its IUPAC name is (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID7567923
Molecular FormulaC17H15I2NO3S
Molecular Weight567.19 g/mol
Exact Mass566.89
IUPAC Name(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CS[C@H](c2cc(I)c(OCc3ccccc3)c(I)c2)N1
InChIInChI=1S/C17H15I2NO3S/c18-12-6-11(16-20-14(9-24-16)17(21)22)7-13(19)15(12)23-8-10-4-2-1-3-5-10/h1-7,14,16,20H,8-9H2,(H,21,22)/t14-,16+/m0/s1
InChIKeyKGAXNOCBWLFYES-GOEBONIOSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.19
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid (CID 7567923) is (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CS[C@H](c2cc(I)c(OCc3ccccc3)c(I)c2)N1.
What is the InChIKey of (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is KGAXNOCBWLFYES-GOEBONIOSA-N. The full InChI is InChI=1S/C17H15I2NO3S/c18-12-6-11(16-20-14(9-24-16)17(21)22)7-13(19)15(12)23-8-10-4-2-1-3-5-10/h1-7,14,16,20H,8-9H2,(H,21,22)/t14-,16+/m0/s1.
What are the key properties of (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid?
(2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 567.19 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(3,5-diiodo-4-phenylmethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 7567923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).