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

C16H13N3O2S — CID 972354

IUPAC[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C16H13N3O2S/c1-11(20)21-13-7-5-12(6-8-13)14-10-22-16(18-14)19-15-4-2-3-9-17-15/h2-10H,1H3,(H,17,18,19)
InChIKeyYFQHGDBAEINTBI-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.87
Rot. Bonds4

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

[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 972354) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID972354
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIInChI=1S/C16H13N3O2S/c1-11(20)21-13-7-5-12(6-8-13)14-10-22-16(18-14)19-15-4-2-3-9-17-15/h2-10H,1H3,(H,17,18,19)
InChIKeyYFQHGDBAEINTBI-UHFFFAOYSA-N
XLogP3.87
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.87
H-Bond Donors ≤ 51
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 [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate (CID 972354) is [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2csc(Nc3ccccn3)n2)cc1.
What is the InChIKey of [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is YFQHGDBAEINTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-11(20)21-13-7-5-12(6-8-13)14-10-22-16(18-14)19-15-4-2-3-9-17-15/h2-10H,1H3,(H,17,18,19).
What are the key properties of [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate?
[4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate has a molecular weight of 311.37 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 972354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).