(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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Related Compounds

N-[1-(3-chlorophenyl)propyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 75871875
N-(4-acetamidophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 46635043
N-(4-anilinophenyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 52561818
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 42944493
N-ethyl-N-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 134063399
N-[(4-chlorophenyl)methyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168940
1-cyclohexylethyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetate
CID 91641820
(6-pyridin-3-yloxyimidazo[2,1-b][1,3]thiazol-5-yl)methanol
CID 43476184
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]acetamide
CID 46400994
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 55611638
N-(1-adamantyl)-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 51168939
N-[2-(ethylaminomethyl)phenyl]-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]acetamide
CID 119439637

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).