ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate

C9H11NO3S — CID 169453666

IUPACethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C=CCO
InChIInChI=1S/C9H11NO3S/c1-2-13-9(12)8-7(4-3-5-11)14-6-10-8/h3-4,6,11H,2,5H2,1H3
InChIKeyROVKWLUEMUOIJI-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.33
Rot. Bonds4

About ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate

ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate (PubChem CID 169453666) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate
PubChem CID169453666
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Nameethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C=CCO
InChIInChI=1S/C9H11NO3S/c1-2-13-9(12)8-7(4-3-5-11)14-6-10-8/h3-4,6,11H,2,5H2,1H3
InChIKeyROVKWLUEMUOIJI-UHFFFAOYSA-N
XLogP1.33
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate (CID 169453666) is ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1C=CCO.
What is the InChIKey of ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ROVKWLUEMUOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-2-13-9(12)8-7(4-3-5-11)14-6-10-8/h3-4,6,11H,2,5H2,1H3.
What are the key properties of ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-hydroxyprop-1-enyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 169453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).