3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid

C11H13IN2O4S — CID 112755868

IUPAC3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid
SMILESCCCN1C(=O)COC(C(=O)O)C1c1ncc(I)s1
InChIInChI=1S/C11H13IN2O4S/c1-2-3-14-7(15)5-18-9(11(16)17)8(14)10-13-4-6(12)19-10/h4,8-9H,2-3,5H2,1H3,(H,16,17)
InChIKeyRXCNMKAEUZZHLA-UHFFFAOYSA-N
MW396.21 g/mol
LogP1.51
Rot. Bonds4

About 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid

3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid (PubChem CID 112755868) has the molecular formula C11H13IN2O4S and a molecular weight of 396.21 g/mol. Its IUPAC name is 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid
PubChem CID112755868
Molecular FormulaC11H13IN2O4S
Molecular Weight396.21 g/mol
Exact Mass395.96
IUPAC Name3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid
SMILESCCCN1C(=O)COC(C(=O)O)C1c1ncc(I)s1
InChIInChI=1S/C11H13IN2O4S/c1-2-3-14-7(15)5-18-9(11(16)17)8(14)10-13-4-6(12)19-10/h4,8-9H,2-3,5H2,1H3,(H,16,17)
InChIKeyRXCNMKAEUZZHLA-UHFFFAOYSA-N
XLogP1.51
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid?
The IUPAC name of 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid (CID 112755868) is 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid.
What is the SMILES notation for 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid?
The canonical SMILES for 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid is CCCN1C(=O)COC(C(=O)O)C1c1ncc(I)s1.
What is the InChIKey of 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid?
The InChIKey is RXCNMKAEUZZHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2O4S/c1-2-3-14-7(15)5-18-9(11(16)17)8(14)10-13-4-6(12)19-10/h4,8-9H,2-3,5H2,1H3,(H,16,17).
What are the key properties of 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid?
3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid has a molecular weight of 396.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-iodo-1,3-thiazol-2-yl)-5-oxo-4-propylmorpholine-2-carboxylic acid is sourced from PubChem (CID 112755868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).