[2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate

C13H11NO4S — CID 54040681

IUPAC[2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2cscn2)c1OC(C)=O
InChIInChI=1S/C13H11NO4S/c1-8(15)17-12-5-3-4-10(11-6-19-7-14-11)13(12)18-9(2)16/h3-7H,1-2H3
InChIKeyBUPPZBAWZSMUNC-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.66
Rot. Bonds3

About [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate

[2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate (PubChem CID 54040681) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate
PubChem CID54040681
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name[2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2cscn2)c1OC(C)=O
InChIInChI=1S/C13H11NO4S/c1-8(15)17-12-5-3-4-10(11-6-19-7-14-11)13(12)18-9(2)16/h3-7H,1-2H3
InChIKeyBUPPZBAWZSMUNC-UHFFFAOYSA-N
XLogP2.66
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate (CID 54040681) is [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate is CC(=O)Oc1cccc(-c2cscn2)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate?
The InChIKey is BUPPZBAWZSMUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-8(15)17-12-5-3-4-10(11-6-19-7-14-11)13(12)18-9(2)16/h3-7H,1-2H3.
What are the key properties of [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate?
[2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate has a molecular weight of 277.30 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(1,3-thiazol-4-yl)phenyl] acetate is sourced from PubChem (CID 54040681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).