methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate

C11H17NO3S — CID 107039684

IUPACmethyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate
SMILESCCCOCc1nc(CCC(=O)OC)cs1
InChIInChI=1S/C11H17NO3S/c1-3-6-15-7-10-12-9(8-16-10)4-5-11(13)14-2/h8H,3-7H2,1-2H3
InChIKeyKNMHRYAVIDVTFI-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.18
Rot. Bonds7

About methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate

methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate (PubChem CID 107039684) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate
PubChem CID107039684
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Namemethyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate
SMILESCCCOCc1nc(CCC(=O)OC)cs1
InChIInChI=1S/C11H17NO3S/c1-3-6-15-7-10-12-9(8-16-10)4-5-11(13)14-2/h8H,3-7H2,1-2H3
InChIKeyKNMHRYAVIDVTFI-UHFFFAOYSA-N
XLogP2.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate?
The IUPAC name of methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate (CID 107039684) is methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate is CCCOCc1nc(CCC(=O)OC)cs1.
What is the InChIKey of methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate?
The InChIKey is KNMHRYAVIDVTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-3-6-15-7-10-12-9(8-16-10)4-5-11(13)14-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate?
methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate has a molecular weight of 243.33 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(propoxymethyl)-1,3-thiazol-4-yl]propanoate is sourced from PubChem (CID 107039684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).