propyl 1,3-thiazole-4-carboxylate

C7H9NO2S — CID 62038839

IUPACpropyl 1,3-thiazole-4-carboxylate
SMILESCCCOC(=O)c1cscn1
InChIInChI=1S/C7H9NO2S/c1-2-3-10-7(9)6-4-11-5-8-6/h4-5H,2-3H2,1H3
InChIKeyBYTBNHFWRUPRNK-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.71
Rot. Bonds3

About propyl 1,3-thiazole-4-carboxylate

propyl 1,3-thiazole-4-carboxylate (PubChem CID 62038839) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is propyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 1,3-thiazole-4-carboxylate
PubChem CID62038839
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Namepropyl 1,3-thiazole-4-carboxylate
SMILESCCCOC(=O)c1cscn1
InChIInChI=1S/C7H9NO2S/c1-2-3-10-7(9)6-4-11-5-8-6/h4-5H,2-3H2,1H3
InChIKeyBYTBNHFWRUPRNK-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-4-carbonyloxymethylphosphonic acid
CID 22280496
propyl 2-amino-1,3-thiazole-4-carboxylate
CID 58670395
2-(2,2-dimethylpropyl)heptanoyl 1,3-thiazole-4-carboxylate
CID 175356979
(5-methyloxolan-2-yl)methyl 1,3-thiazole-4-carboxylate
CID 71967385
1,3-thiazole-4-carbohydrazide;hydrochloride
CID 146013643
cyclopropyl 1,3-thiazole-4-carboxylate
CID 130776979
ethyl 4-(1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 55143433
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 130914065
2-[(6-phenylpyridazin-3-yl)amino]ethyl 1,3-thiazole-4-carboxylate
CID 71973721
1,3-thiazol-4-ylmethyl acetate
CID 45117618
propyl 1,3,4-thiadiazole-2-carboxylate
CID 143650138
N-methyl-N-(2-propan-2-yloxyethyl)-1,3-thiazole-4-carboxamide
CID 80710112

Frequently Asked Questions

What is the IUPAC name of propyl 1,3-thiazole-4-carboxylate?
The IUPAC name of propyl 1,3-thiazole-4-carboxylate (CID 62038839) is propyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for propyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for propyl 1,3-thiazole-4-carboxylate is CCCOC(=O)c1cscn1.
What is the InChIKey of propyl 1,3-thiazole-4-carboxylate?
The InChIKey is BYTBNHFWRUPRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-2-3-10-7(9)6-4-11-5-8-6/h4-5H,2-3H2,1H3.
What are the key properties of propyl 1,3-thiazole-4-carboxylate?
propyl 1,3-thiazole-4-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-4-carboxylate is sourced from PubChem (CID 62038839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).