2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid

C11H14N4O2S2 — CID 122051486

IUPAC2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1ncnc2nc(SC)sc12
InChIInChI=1S/C11H14N4O2S2/c1-3-4-15(5-7(16)17)10-8-9(12-6-13-10)14-11(18-2)19-8/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyYDTPWSBHMCPAKD-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.11
Rot. Bonds6

About 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid

2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid (PubChem CID 122051486) has the molecular formula C11H14N4O2S2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid
PubChem CID122051486
Molecular FormulaC11H14N4O2S2
Molecular Weight298.39 g/mol
Exact Mass298.06
IUPAC Name2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)c1ncnc2nc(SC)sc12
InChIInChI=1S/C11H14N4O2S2/c1-3-4-15(5-7(16)17)10-8-9(12-6-13-10)14-11(18-2)19-8/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyYDTPWSBHMCPAKD-UHFFFAOYSA-N
XLogP2.11
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid?
The IUPAC name of 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid (CID 122051486) is 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid is CCCN(CC(=O)O)c1ncnc2nc(SC)sc12.
What is the InChIKey of 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid?
The InChIKey is YDTPWSBHMCPAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S2/c1-3-4-15(5-7(16)17)10-8-9(12-6-13-10)14-11(18-2)19-8/h6H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid?
2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid has a molecular weight of 298.39 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)-propylamino]acetic acid is sourced from PubChem (CID 122051486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).