2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

C14H16N3OS+ — CID 2348792

IUPAC2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESNc1scc[n+]1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C14H15N3OS/c15-14-16(8-9-19-14)10-13(18)17-7-3-5-11-4-1-2-6-12(11)17/h1-2,4,6,8-9,15H,3,5,7,10H2/p+1
InChIKeyCUDMVYUODOWFFA-UHFFFAOYSA-O
MW274.37 g/mol
LogP1.60
Rot. Bonds2

About 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone

2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 2348792) has the molecular formula C14H16N3OS+ and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID2348792
Molecular FormulaC14H16N3OS+
Molecular Weight274.37 g/mol
Exact Mass274.10
IUPAC Name2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESNc1scc[n+]1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C14H15N3OS/c15-14-16(8-9-19-14)10-13(18)17-7-3-5-11-4-1-2-6-12(11)17/h1-2,4,6,8-9,15H,3,5,7,10H2/p+1
InChIKeyCUDMVYUODOWFFA-UHFFFAOYSA-O
XLogP1.60
TPSA50.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 2348792) is 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is Nc1scc[n+]1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is CUDMVYUODOWFFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N3OS/c15-14-16(8-9-19-14)10-13(18)17-7-3-5-11-4-1-2-6-12(11)17/h1-2,4,6,8-9,15H,3,5,7,10H2/p+1.
What are the key properties of 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 274.37 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 2348792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).