ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate

C11H14INO2S — CID 129076390

IUPACethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate
SMILESC=C(C)c1sc(CCI)nc1C(=O)OCC
InChIInChI=1S/C11H14INO2S/c1-4-15-11(14)9-10(7(2)3)16-8(13-9)5-6-12/h2,4-6H2,1,3H3
InChIKeyGFGDOSXCVGHSJQ-UHFFFAOYSA-N
MW351.21 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate

ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 129076390) has the molecular formula C11H14INO2S and a molecular weight of 351.21 g/mol. Its IUPAC name is ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate
PubChem CID129076390
Molecular FormulaC11H14INO2S
Molecular Weight351.21 g/mol
Exact Mass350.98
IUPAC Nameethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate
SMILESC=C(C)c1sc(CCI)nc1C(=O)OCC
InChIInChI=1S/C11H14INO2S/c1-4-15-11(14)9-10(7(2)3)16-8(13-9)5-6-12/h2,4-6H2,1,3H3
InChIKeyGFGDOSXCVGHSJQ-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-acetyl-2-methyl-1,3-thiazole-4-carboxylate
CID 50998908
Ethyl 2-bromo-5-prop-2-enyl-1,3-thiazole-4-carboxylate
CID 10516565
Methyl 5-ethyl-2-methylthiazole-4-carboxylate
CID 4275287
Methyl 2,5-diethyl-1,3-thiazole-4-carboxylate
CID 10559920
Ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
Methyl 2-tert-butyl-5-propan-2-yl-1,3-thiazole-4-carboxylate
CID 20627943
Ethyl 5-ethyl-2-methylthiazole-4-carboxylate
CID 45117612
Ethyl 2-methyl-5-(1-methylethyl)-1,3-thiazole-4-carboxylate
CID 58356351
Ethyl 2-formyl-5-(1-methylethyl)-1,3-thiazole-4-carboxylate
CID 58356391
Ethyl 5-acetyl-2-ethyl-1,3-thiazole-4-carboxylate
CID 107376545
methyl 5-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-thiazole-4-carboxylate
CID 126482724
Ethyl 5-prop-1-en-2-yl-2-propyl-1,3-thiazole-4-carboxylate
CID 129076391

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate (CID 129076390) is ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate is C=C(C)c1sc(CCI)nc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is GFGDOSXCVGHSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO2S/c1-4-15-11(14)9-10(7(2)3)16-8(13-9)5-6-12/h2,4-6H2,1,3H3.
What are the key properties of ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate?
ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 351.21 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-iodoethyl)-5-prop-1-en-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 129076390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).