ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate

C10H12INO4S — CID 69484699

IUPACethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Cc1nc(I)sc1C(=O)OCC
InChIInChI=1S/C10H12INO4S/c1-3-15-7(13)5-6-8(9(14)16-4-2)17-10(11)12-6/h3-5H2,1-2H3
InChIKeyPHCFGXUZSPQDCM-UHFFFAOYSA-N
MW369.18 g/mol
LogP2.03
Rot. Bonds5

About ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate (PubChem CID 69484699) has the molecular formula C10H12INO4S and a molecular weight of 369.18 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate
PubChem CID69484699
Molecular FormulaC10H12INO4S
Molecular Weight369.18 g/mol
Exact Mass368.95
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)Cc1nc(I)sc1C(=O)OCC
InChIInChI=1S/C10H12INO4S/c1-3-15-7(13)5-6-8(9(14)16-4-2)17-10(11)12-6/h3-5H2,1-2H3
InChIKeyPHCFGXUZSPQDCM-UHFFFAOYSA-N
XLogP2.03
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate (CID 69484699) is ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate is CCOC(=O)Cc1nc(I)sc1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate?
The InChIKey is PHCFGXUZSPQDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12INO4S/c1-3-15-7(13)5-6-8(9(14)16-4-2)17-10(11)12-6/h3-5H2,1-2H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate has a molecular weight of 369.18 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)-2-iodo-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 69484699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).