5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one

C17H19N3O3S — CID 100684487

IUPAC5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(OC[C@@H](O)Cn2cnc3snc(C)c3c2=O)c1
InChIInChI=1S/C17H19N3O3S/c1-10-4-5-11(2)14(6-10)23-8-13(21)7-20-9-18-16-15(17(20)22)12(3)19-24-16/h4-6,9,13,21H,7-8H2,1-3H3/t13-/m0/s1
InChIKeyWAXAIWWQXFETLM-ZDUSSCGKSA-N
MW345.42 g/mol
LogP2.22
Rot. Bonds5

About 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one

5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 100684487) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
PubChem CID100684487
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(OC[C@@H](O)Cn2cnc3snc(C)c3c2=O)c1
InChIInChI=1S/C17H19N3O3S/c1-10-4-5-11(2)14(6-10)23-8-13(21)7-20-9-18-16-15(17(20)22)12(3)19-24-16/h4-6,9,13,21H,7-8H2,1-3H3/t13-/m0/s1
InChIKeyWAXAIWWQXFETLM-ZDUSSCGKSA-N
XLogP2.22
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one with MolForge

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Related Compounds

3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 46529527
3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
5-(2-hydroxyethyl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 130481752
(2S)-1-(2,5-dimethylphenoxy)-3-[4-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-1-yl]propan-2-ol
CID 51629005
1-(2,5-dimethylphenoxy)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411226
6-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-7-methylpyrazino[2,3-d]pyridazine-5,8-dione
CID 42942055
11-[3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18268343
3-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-2-methylquinazolin-4-one
CID 110885773
[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 6940353
5-(3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-5-yl)pentanoic acid
CID 114203132
2-[3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-4-thiophen-2-ylphthalazin-1-one
CID 46536203
1-(azepan-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 4320215

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 100684487) is 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C)c(OC[C@@H](O)Cn2cnc3snc(C)c3c2=O)c1.
What is the InChIKey of 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The InChIKey is WAXAIWWQXFETLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-4-5-11(2)14(6-10)23-8-13(21)7-20-9-18-16-15(17(20)22)12(3)19-24-16/h4-6,9,13,21H,7-8H2,1-3H3/t13-/m0/s1.
What are the key properties of 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 345.42 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 100684487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).