7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C15H11N3OS — CID 47151104

IUPAC7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC#Cc1cccc(NCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C15H11N3OS/c1-2-11-4-3-5-12(8-11)16-10-13-9-14(19)18-6-7-20-15(18)17-13/h1,3-9,16H,10H2
InChIKeyAHLQCSWDAJGGEL-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.35
Rot. Bonds3

About 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47151104) has the molecular formula C15H11N3OS and a molecular weight of 281.34 g/mol. Its IUPAC name is 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID47151104
Molecular FormulaC15H11N3OS
Molecular Weight281.34 g/mol
Exact Mass281.06
IUPAC Name7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESC#Cc1cccc(NCc2cc(=O)n3ccsc3n2)c1
InChIInChI=1S/C15H11N3OS/c1-2-11-4-3-5-12(8-11)16-10-13-9-14(19)18-6-7-20-15(18)17-13/h1,3-9,16H,10H2
InChIKeyAHLQCSWDAJGGEL-UHFFFAOYSA-N
XLogP2.35
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 43755492
7-[(3,5-dichloroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 78795438
7-[(3-chloro-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47123630
7-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47082242
7-(methylaminomethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 127002284
7-[(4-bromo-2-fluoroanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46678180
7-[(2-benzylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47013557
7-[[3-methyl-4-(tetrazol-1-yl)anilino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 46566858
6-chloro-N-(3-ethynylphenyl)imidazo[2,1-b][1,3]thiazole-5-sulfonamide
CID 60814471
7-[(4-fluoro-2-methylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 17458961
3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]benzonitrile
CID 43762471
7-[[[(1R)-1-phenylethyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2714007

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47151104) is 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is C#Cc1cccc(NCc2cc(=O)n3ccsc3n2)c1.
What is the InChIKey of 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is AHLQCSWDAJGGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3OS/c1-2-11-4-3-5-12(8-11)16-10-13-9-14(19)18-6-7-20-15(18)17-13/h1,3-9,16H,10H2.
What are the key properties of 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 281.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-ethynylanilino)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47151104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).