ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate

C14H23NO4S — CID 123274688

IUPACethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)C(OC(C)(C)O)c1scnc1C
InChIInChI=1S/C14H23NO4S/c1-6-10(13(16)18-7-2)11(19-14(4,5)17)12-9(3)15-8-20-12/h8,10-11,17H,6-7H2,1-5H3
InChIKeyIUUGOBRULMOQFJ-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate

ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate (PubChem CID 123274688) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate
PubChem CID123274688
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate
SMILESCCOC(=O)C(CC)C(OC(C)(C)O)c1scnc1C
InChIInChI=1S/C14H23NO4S/c1-6-10(13(16)18-7-2)11(19-14(4,5)17)12-9(3)15-8-20-12/h8,10-11,17H,6-7H2,1-5H3
InChIKeyIUUGOBRULMOQFJ-UHFFFAOYSA-N
XLogP2.83
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate?
The IUPAC name of ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate (CID 123274688) is ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate.
What is the SMILES notation for ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate?
The canonical SMILES for ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate is CCOC(=O)C(CC)C(OC(C)(C)O)c1scnc1C.
What is the InChIKey of ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate?
The InChIKey is IUUGOBRULMOQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-6-10(13(16)18-7-2)11(19-14(4,5)17)12-9(3)15-8-20-12/h8,10-11,17H,6-7H2,1-5H3.
What are the key properties of ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate?
ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate has a molecular weight of 301.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-hydroxypropan-2-yloxy-(4-methyl-1,3-thiazol-5-yl)methyl]butanoate is sourced from PubChem (CID 123274688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).