2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C12H18N4O2S2 — CID 135674018

IUPAC2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2nc(NCCO)sc2c(=O)[nH]1
InChIInChI=1S/C12H18N4O2S2/c1-2-3-4-7-19-12-15-9-8(10(18)16-12)20-11(14-9)13-5-6-17/h17H,2-7H2,1H3,(H2,13,14,15,16,18)
InChIKeyTWPSMEFSRUOQEK-UHFFFAOYSA-N
MW314.44 g/mol
LogP2.07
Rot. Bonds8

About 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135674018) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135674018
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2nc(NCCO)sc2c(=O)[nH]1
InChIInChI=1S/C12H18N4O2S2/c1-2-3-4-7-19-12-15-9-8(10(18)16-12)20-11(14-9)13-5-6-17/h17H,2-7H2,1H3,(H2,13,14,15,16,18)
InChIKeyTWPSMEFSRUOQEK-UHFFFAOYSA-N
XLogP2.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135674018) is 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCCCCSc1nc2nc(NCCO)sc2c(=O)[nH]1.
What is the InChIKey of 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is TWPSMEFSRUOQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-2-3-4-7-19-12-15-9-8(10(18)16-12)20-11(14-9)13-5-6-17/h17H,2-7H2,1H3,(H2,13,14,15,16,18).
What are the key properties of 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 314.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135674018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).