1,3-thiazol-5-ylmethyl benzoate

C11H9NO2S — CID 1488956

IUPAC1,3-thiazol-5-ylmethyl benzoate
SMILESO=C(OCc1cncs1)c1ccccc1
InChIInChI=1S/C11H9NO2S/c13-11(9-4-2-1-3-5-9)14-7-10-6-12-8-15-10/h1-6,8H,7H2
InChIKeyLWSYXDOLEIYNDH-UHFFFAOYSA-N
MW219.27 g/mol
LogP2.50
Rot. Bonds3

About 1,3-thiazol-5-ylmethyl benzoate

1,3-thiazol-5-ylmethyl benzoate (PubChem CID 1488956) has the molecular formula C11H9NO2S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl benzoate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl benzoate
PubChem CID1488956
Molecular FormulaC11H9NO2S
Molecular Weight219.27 g/mol
Exact Mass219.04
IUPAC Name1,3-thiazol-5-ylmethyl benzoate
SMILESO=C(OCc1cncs1)c1ccccc1
InChIInChI=1S/C11H9NO2S/c13-11(9-4-2-1-3-5-9)14-7-10-6-12-8-15-10/h1-6,8H,7H2
InChIKeyLWSYXDOLEIYNDH-UHFFFAOYSA-N
XLogP2.50
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl benzoate?
The IUPAC name of 1,3-thiazol-5-ylmethyl benzoate (CID 1488956) is 1,3-thiazol-5-ylmethyl benzoate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl benzoate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl benzoate is O=C(OCc1cncs1)c1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl benzoate?
The InChIKey is LWSYXDOLEIYNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S/c13-11(9-4-2-1-3-5-9)14-7-10-6-12-8-15-10/h1-6,8H,7H2.
What are the key properties of 1,3-thiazol-5-ylmethyl benzoate?
1,3-thiazol-5-ylmethyl benzoate has a molecular weight of 219.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl benzoate is sourced from PubChem (CID 1488956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).