ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate

C7H9NO3S — CID 71742764

IUPACethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1CO
InChIInChI=1S/C7H9NO3S/c1-2-11-7(10)6-5(3-9)8-4-12-6/h4,9H,2-3H2,1H3
InChIKeyIPTNMVIQIALSNI-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.81
Rot. Bonds3

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

ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate (PubChem CID 71742764) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
PubChem CID71742764
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Nameethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1scnc1CO
InChIInChI=1S/C7H9NO3S/c1-2-11-7(10)6-5(3-9)8-4-12-6/h4,9H,2-3H2,1H3
InChIKeyIPTNMVIQIALSNI-UHFFFAOYSA-N
XLogP0.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate (CID 71742764) is ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1scnc1CO.
What is the InChIKey of ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IPTNMVIQIALSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-2-11-7(10)6-5(3-9)8-4-12-6/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate?
ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 187.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hydroxymethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71742764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).