5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one

C15H11N3O2S2 — CID 133486432

IUPAC5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one
SMILESCSc1nc2ncnc(Oc3ccc4c(c3)CCC4=O)c2s1
InChIInChI=1S/C15H11N3O2S2/c1-21-15-18-13-12(22-15)14(17-7-16-13)20-9-3-4-10-8(6-9)2-5-11(10)19/h3-4,6-7H,2,5H2,1H3
InChIKeyKRTMXDUEQULCKK-UHFFFAOYSA-N
MW329.41 g/mol
LogP3.73
Rot. Bonds3

About 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one

5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one (PubChem CID 133486432) has the molecular formula C15H11N3O2S2 and a molecular weight of 329.41 g/mol. Its IUPAC name is 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one
PubChem CID133486432
Molecular FormulaC15H11N3O2S2
Molecular Weight329.41 g/mol
Exact Mass329.03
IUPAC Name5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one
SMILESCSc1nc2ncnc(Oc3ccc4c(c3)CCC4=O)c2s1
InChIInChI=1S/C15H11N3O2S2/c1-21-15-18-13-12(22-15)14(17-7-16-13)20-9-3-4-10-8(6-9)2-5-11(10)19/h3-4,6-7H,2,5H2,1H3
InChIKeyKRTMXDUEQULCKK-UHFFFAOYSA-N
XLogP3.73
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one (CID 133486432) is 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one is CSc1nc2ncnc(Oc3ccc4c(c3)CCC4=O)c2s1.
What is the InChIKey of 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one?
The InChIKey is KRTMXDUEQULCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S2/c1-21-15-18-13-12(22-15)14(17-7-16-13)20-9-3-4-10-8(6-9)2-5-11(10)19/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one?
5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one has a molecular weight of 329.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)oxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 133486432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).