3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one

C15H16N2OS — CID 63310780

IUPAC3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(C#CCN)cc2)c1C
InChIInChI=1S/C15H16N2OS/c1-11-12(2)19-15(18)17(11)10-14-7-5-13(6-8-14)4-3-9-16/h5-8H,9-10,16H2,1-2H3
InChIKeyVLRZZZTZXVHYEV-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.89
Rot. Bonds2

About 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 63310780) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID63310780
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCc1sc(=O)n(Cc2ccc(C#CCN)cc2)c1C
InChIInChI=1S/C15H16N2OS/c1-11-12(2)19-15(18)17(11)10-14-7-5-13(6-8-14)4-3-9-16/h5-8H,9-10,16H2,1-2H3
InChIKeyVLRZZZTZXVHYEV-UHFFFAOYSA-N
XLogP1.89
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 63310780) is 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is Cc1sc(=O)n(Cc2ccc(C#CCN)cc2)c1C.
What is the InChIKey of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is VLRZZZTZXVHYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11-12(2)19-15(18)17(11)10-14-7-5-13(6-8-14)4-3-9-16/h5-8H,9-10,16H2,1-2H3.
What are the key properties of 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 272.37 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 63310780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).