6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one

C16H17N2O4S+ — CID 10936489

IUPAC6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
SMILESO=c1c(Cc2ccccc2)c(O)[n+](CC(O)CO)c2sccn12
InChIInChI=1S/C16H16N2O4S/c19-10-12(20)9-18-15(22)13(8-11-4-2-1-3-5-11)14(21)17-6-7-23-16(17)18/h1-7,12,19-20H,8-10H2/p+1
InChIKeyRHOFYRNCOFIZQN-UHFFFAOYSA-O
MW333.39 g/mol
LogP0.30
Rot. Bonds5

About 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one

6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one (PubChem CID 10936489) has the molecular formula C16H17N2O4S+ and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one.

Molecular Properties

Compound Name6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
PubChem CID10936489
Molecular FormulaC16H17N2O4S+
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one
SMILESO=c1c(Cc2ccccc2)c(O)[n+](CC(O)CO)c2sccn12
InChIInChI=1S/C16H16N2O4S/c19-10-12(20)9-18-15(22)13(8-11-4-2-1-3-5-11)14(21)17-6-7-23-16(17)18/h1-7,12,19-20H,8-10H2/p+1
InChIKeyRHOFYRNCOFIZQN-UHFFFAOYSA-O
XLogP0.30
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
The IUPAC name of 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one (CID 10936489) is 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one.
What is the SMILES notation for 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
The canonical SMILES for 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one is O=c1c(Cc2ccccc2)c(O)[n+](CC(O)CO)c2sccn12.
What is the InChIKey of 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
The InChIKey is RHOFYRNCOFIZQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2O4S/c19-10-12(20)9-18-15(22)13(8-11-4-2-1-3-5-11)14(21)17-6-7-23-16(17)18/h1-7,12,19-20H,8-10H2/p+1.
What are the key properties of 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one?
6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one has a molecular weight of 333.39 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-8-(2,3-dihydroxypropyl)-7-hydroxy-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-5-one is sourced from PubChem (CID 10936489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).