[4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate

C16H16N2O5S — CID 165111966

IUPAC[4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)c2nc(OC(C)=O)cs2)c(C)c1
InChIInChI=1S/C16H16N2O5S/c1-9-7-13(22-11(3)20)5-6-14(9)18(10(2)19)16-17-15(8-24-16)23-12(4)21/h5-8H,1-4H3
InChIKeyQMMWLIHZVCFRAS-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.99
Rot. Bonds4

About [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate

[4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate (PubChem CID 165111966) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate
PubChem CID165111966
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC Name[4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(N(C(C)=O)c2nc(OC(C)=O)cs2)c(C)c1
InChIInChI=1S/C16H16N2O5S/c1-9-7-13(22-11(3)20)5-6-14(9)18(10(2)19)16-17-15(8-24-16)23-12(4)21/h5-8H,1-4H3
InChIKeyQMMWLIHZVCFRAS-UHFFFAOYSA-N
XLogP2.99
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate?
The IUPAC name of [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate (CID 165111966) is [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate.
What is the SMILES notation for [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate?
The canonical SMILES for [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate is CC(=O)Oc1ccc(N(C(C)=O)c2nc(OC(C)=O)cs2)c(C)c1.
What is the InChIKey of [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate?
The InChIKey is QMMWLIHZVCFRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c1-9-7-13(22-11(3)20)5-6-14(9)18(10(2)19)16-17-15(8-24-16)23-12(4)21/h5-8H,1-4H3.
What are the key properties of [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate?
[4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate has a molecular weight of 348.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(4-acetyloxy-1,3-thiazol-2-yl)amino]-3-methylphenyl] acetate is sourced from PubChem (CID 165111966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).