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

C7H9NO2S — CID 42552675

IUPAC(2-methyl-1,3-thiazol-4-yl) propanoate
SMILESCCC(=O)Oc1csc(C)n1
InChIInChI=1S/C7H9NO2S/c1-3-7(9)10-6-4-11-5(2)8-6/h4H,3H2,1-2H3
InChIKeyCIIQUXUWDYVYRP-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.77
Rot. Bonds2

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

(2-methyl-1,3-thiazol-4-yl) propanoate (PubChem CID 42552675) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl) propanoate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl) propanoate
PubChem CID42552675
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name(2-methyl-1,3-thiazol-4-yl) propanoate
SMILESCCC(=O)Oc1csc(C)n1
InChIInChI=1S/C7H9NO2S/c1-3-7(9)10-6-4-11-5(2)8-6/h4H,3H2,1-2H3
InChIKeyCIIQUXUWDYVYRP-UHFFFAOYSA-N
XLogP1.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Thiazol-4-yl acetate
CID 21661994
(2-Propan-2-yl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate
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(2-Methyl-1,3-thiazol-4-yl) 2,2,2-trifluoroacetate
CID 153863956
2-Methyl-1,3-thiazol-4-yl but-3-enoate
CID 45091329
(2-Methyl-1,3-thiazol-4-yl) butanoate
CID 20190991
(2-Chloro-1,3-thiazol-4-yl) butanoate
CID 20191004
(2-Chloro-1,3-thiazol-4-yl) 2-oxobutanoate
CID 23047551
4-Ethoxy-2-methylthiazole
CID 45121893
1,3-Thiazol-4-yl propanoate
CID 54353842
(2-Methyl-1,3-thiazol-4-yl) acetate
CID 57319426
[2-(3-Hydroxypropyl)-1,3-thiazol-4-yl] propanoate
CID 57960049
[2-(1-Hydroxy-2-methylpropan-2-yl)-1,3-thiazol-4-yl] propanoate
CID 57960096

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl) propanoate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl) propanoate (CID 42552675) is (2-methyl-1,3-thiazol-4-yl) propanoate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl) propanoate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl) propanoate is CCC(=O)Oc1csc(C)n1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl) propanoate?
The InChIKey is CIIQUXUWDYVYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-7(9)10-6-4-11-5(2)8-6/h4H,3H2,1-2H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl) propanoate?
(2-methyl-1,3-thiazol-4-yl) propanoate has a molecular weight of 171.22 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl) propanoate is sourced from PubChem (CID 42552675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).