ethyl 5-iodo-1,3-thiazole-2-carboxylate

C6H6INO2S — CID 66221100

IUPACethyl 5-iodo-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(I)s1
InChIInChI=1S/C6H6INO2S/c1-2-10-6(9)5-8-3-4(7)11-5/h3H,2H2,1H3
InChIKeyJMMYMFAREZBJOF-UHFFFAOYSA-N
MW283.09 g/mol
LogP1.92
Rot. Bonds2

About ethyl 5-iodo-1,3-thiazole-2-carboxylate

ethyl 5-iodo-1,3-thiazole-2-carboxylate (PubChem CID 66221100) has the molecular formula C6H6INO2S and a molecular weight of 283.09 g/mol. Its IUPAC name is ethyl 5-iodo-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-iodo-1,3-thiazole-2-carboxylate
PubChem CID66221100
Molecular FormulaC6H6INO2S
Molecular Weight283.09 g/mol
Exact Mass282.92
IUPAC Nameethyl 5-iodo-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1ncc(I)s1
InChIInChI=1S/C6H6INO2S/c1-2-10-6(9)5-8-3-4(7)11-5/h3H,2H2,1H3
InChIKeyJMMYMFAREZBJOF-UHFFFAOYSA-N
XLogP1.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.09
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 ethyl 5-iodo-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 5-iodo-1,3-thiazole-2-carboxylate (CID 66221100) is ethyl 5-iodo-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-iodo-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 5-iodo-1,3-thiazole-2-carboxylate is CCOC(=O)c1ncc(I)s1.
What is the InChIKey of ethyl 5-iodo-1,3-thiazole-2-carboxylate?
The InChIKey is JMMYMFAREZBJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6INO2S/c1-2-10-6(9)5-8-3-4(7)11-5/h3H,2H2,1H3.
What are the key properties of ethyl 5-iodo-1,3-thiazole-2-carboxylate?
ethyl 5-iodo-1,3-thiazole-2-carboxylate has a molecular weight of 283.09 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-iodo-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 66221100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).