propyl 1,3-thiazole-2-carboxylate

C7H9NO2S — CID 90688939

IUPACpropyl 1,3-thiazole-2-carboxylate
SMILESCCCOC(=O)c1nccs1
InChIInChI=1S/C7H9NO2S/c1-2-4-10-7(9)6-8-3-5-11-6/h3,5H,2,4H2,1H3
InChIKeyQUHBRTIOCIWOAQ-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.71
Rot. Bonds3

About propyl 1,3-thiazole-2-carboxylate

propyl 1,3-thiazole-2-carboxylate (PubChem CID 90688939) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is propyl 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namepropyl 1,3-thiazole-2-carboxylate
PubChem CID90688939
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Namepropyl 1,3-thiazole-2-carboxylate
SMILESCCCOC(=O)c1nccs1
InChIInChI=1S/C7H9NO2S/c1-2-4-10-7(9)6-8-3-5-11-6/h3,5H,2,4H2,1H3
InChIKeyQUHBRTIOCIWOAQ-UHFFFAOYSA-N
XLogP1.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-Thiazole-2-carboxylic acid
CID 2762733
Methyl thiazole-2-carboxylate
CID 7567660
Ethyl 5-amino-1,3-thiazole-2-carboxylate
CID 21955445
Ethyl 5-bromo-1,3-thiazole-2-carboxylate
CID 45480407
Ethyl 5-iodo-1,3-thiazole-2-carboxylate
CID 66221100
Ethyl 1,3-thiazole-2-carboxylate
CID 13032471
2-[(1,3-Thiazol-2-yl)methoxy]acetic acid hydrochloride
CID 167721830
Ethyl (1,3-thiazol-2-yl)acetate
CID 21835228
2-(Methoxymethyl)thiazole
CID 22758941
1,3-Thiazol-2-ylmethyl formate
CID 53835685
Acetoxyethylthiazole
CID 69634602
Fluoro 1,3-thiazole-2-carboxylate
CID 67880229

Frequently Asked Questions

What is the IUPAC name of propyl 1,3-thiazole-2-carboxylate?
The IUPAC name of propyl 1,3-thiazole-2-carboxylate (CID 90688939) is propyl 1,3-thiazole-2-carboxylate.
What is the SMILES notation for propyl 1,3-thiazole-2-carboxylate?
The canonical SMILES for propyl 1,3-thiazole-2-carboxylate is CCCOC(=O)c1nccs1.
What is the InChIKey of propyl 1,3-thiazole-2-carboxylate?
The InChIKey is QUHBRTIOCIWOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-4-10-7(9)6-8-3-5-11-6/h3,5H,2,4H2,1H3.
What are the key properties of propyl 1,3-thiazole-2-carboxylate?
propyl 1,3-thiazole-2-carboxylate has a molecular weight of 171.22 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 90688939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).