(3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate

C20H15N3O4S2 — CID 166201861

IUPAC(3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)Oc1cccc(Oc2cccnc2)c1
InChIInChI=1S/C20H15N3O4S2/c24-18-9-14(22-20-23(18)7-8-29-20)12-28-13-19(25)27-16-4-1-3-15(10-16)26-17-5-2-6-21-11-17/h1-11H,12-13H2
InChIKeyNXJYIDNQSXSNOM-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.78
Rot. Bonds7

About (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate

(3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate (PubChem CID 166201861) has the molecular formula C20H15N3O4S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name(3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
PubChem CID166201861
Molecular FormulaC20H15N3O4S2
Molecular Weight425.49 g/mol
Exact Mass425.05
IUPAC Name(3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
SMILESO=C(CSCc1cc(=O)n2ccsc2n1)Oc1cccc(Oc2cccnc2)c1
InChIInChI=1S/C20H15N3O4S2/c24-18-9-14(22-20-23(18)7-8-29-20)12-28-13-19(25)27-16-4-1-3-15(10-16)26-17-5-2-6-21-11-17/h1-11H,12-13H2
InChIKeyNXJYIDNQSXSNOM-UHFFFAOYSA-N
XLogP3.78
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The IUPAC name of (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate (CID 166201861) is (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate.
What is the SMILES notation for (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The canonical SMILES for (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate is O=C(CSCc1cc(=O)n2ccsc2n1)Oc1cccc(Oc2cccnc2)c1.
What is the InChIKey of (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
The InChIKey is NXJYIDNQSXSNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S2/c24-18-9-14(22-20-23(18)7-8-29-20)12-28-13-19(25)27-16-4-1-3-15(10-16)26-17-5-2-6-21-11-17/h1-11H,12-13H2.
What are the key properties of (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate?
(3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate has a molecular weight of 425.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-pyridin-3-yloxyphenyl) 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate is sourced from PubChem (CID 166201861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).