ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate

C8H10ClNO3S — CID 107125457

IUPACethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1ncc(Cl)s1
InChIInChI=1S/C8H10ClNO3S/c1-2-13-7(12)3-5(11)8-10-4-6(9)14-8/h4-5,11H,2-3H2,1H3
InChIKeyLBLFYHYNBBERHT-UHFFFAOYSA-N
MW235.69 g/mol
LogP1.78
Rot. Bonds4

About ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate

ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate (PubChem CID 107125457) has the molecular formula C8H10ClNO3S and a molecular weight of 235.69 g/mol. Its IUPAC name is ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate
PubChem CID107125457
Molecular FormulaC8H10ClNO3S
Molecular Weight235.69 g/mol
Exact Mass235.01
IUPAC Nameethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1ncc(Cl)s1
InChIInChI=1S/C8H10ClNO3S/c1-2-13-7(12)3-5(11)8-10-4-6(9)14-8/h4-5,11H,2-3H2,1H3
InChIKeyLBLFYHYNBBERHT-UHFFFAOYSA-N
XLogP1.78
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.69
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate (CID 107125457) is ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate is CCOC(=O)CC(O)c1ncc(Cl)s1.
What is the InChIKey of ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate?
The InChIKey is LBLFYHYNBBERHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO3S/c1-2-13-7(12)3-5(11)8-10-4-6(9)14-8/h4-5,11H,2-3H2,1H3.
What are the key properties of ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate?
ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate has a molecular weight of 235.69 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-1,3-thiazol-2-yl)-3-hydroxypropanoate is sourced from PubChem (CID 107125457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).