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

C10H13N3OS2 — CID 135546485

IUPAC5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2ncsc2c(=O)[nH]1
InChIInChI=1S/C10H13N3OS2/c1-2-3-4-5-15-10-12-8-7(9(14)13-10)16-6-11-8/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyQONMYXCFINJDMT-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.66
Rot. Bonds5

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

5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135546485) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135546485
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC Name5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCCCCSc1nc2ncsc2c(=O)[nH]1
InChIInChI=1S/C10H13N3OS2/c1-2-3-4-5-15-10-12-8-7(9(14)13-10)16-6-11-8/h6H,2-5H2,1H3,(H,12,13,14)
InChIKeyQONMYXCFINJDMT-UHFFFAOYSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-pentylsulfanyl-1,7-dihydropurin-6-one
CID 135469329
2-(2-hydroxyethylamino)-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135674018
2-[(2-hydroxy-2-methylpropyl)amino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135674017
2-[2-(diethylamino)ethylamino]-5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135673996
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
5-fluoro-4-(fluoromethyl)-2-hexylsulfanyl-1H-pyrimidin-6-one
CID 137187617
2-decylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136871940
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
3-hexylsulfanyl-6-phenyl-4H-1,2,4-triazin-5-one
CID 135629888
5-bromo-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754009

Frequently Asked Questions

What is the IUPAC name of 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135546485) is 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCCCCSc1nc2ncsc2c(=O)[nH]1.
What is the InChIKey of 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QONMYXCFINJDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-2-3-4-5-15-10-12-8-7(9(14)13-10)16-6-11-8/h6H,2-5H2,1H3,(H,12,13,14).
What are the key properties of 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 255.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentylsulfanyl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135546485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).