1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone

C12H14NOS2+ — CID 21079164

IUPAC1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1sc(C)[n+](CC(=O)c2cccs2)c1C
InChIInChI=1S/C12H14NOS2/c1-8-9(2)16-10(3)13(8)7-11(14)12-5-4-6-15-12/h4-6H,7H2,1-3H3/q+1
InChIKeyLOYKXGURMFGTLS-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.91
Rot. Bonds3

About 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone

1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 21079164) has the molecular formula C12H14NOS2+ and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID21079164
Molecular FormulaC12H14NOS2+
Molecular Weight252.38 g/mol
Exact Mass252.05
IUPAC Name1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1sc(C)[n+](CC(=O)c2cccs2)c1C
InChIInChI=1S/C12H14NOS2/c1-8-9(2)16-10(3)13(8)7-11(14)12-5-4-6-15-12/h4-6H,7H2,1-3H3/q+1
InChIKeyLOYKXGURMFGTLS-UHFFFAOYSA-N
XLogP2.91
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.91
H-Bond Donors ≤ 50
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 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone (CID 21079164) is 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone is Cc1sc(C)[n+](CC(=O)c2cccs2)c1C.
What is the InChIKey of 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is LOYKXGURMFGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14NOS2/c1-8-9(2)16-10(3)13(8)7-11(14)12-5-4-6-15-12/h4-6H,7H2,1-3H3/q+1.
What are the key properties of 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 252.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 21079164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).