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

C14H16ClNOS — CID 21079115

IUPAC1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
SMILESCc1sc(C)[n+](CC(=O)c2ccccc2)c1C.[Cl-]
InChIInChI=1S/C14H16NOS.ClH/c1-10-11(2)17-12(3)15(10)9-14(16)13-7-5-4-6-8-13;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyHKUKKLFXNPJIQS-UHFFFAOYSA-M
MW281.81 g/mol
LogP-0.15
Rot. Bonds3

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

1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride (PubChem CID 21079115) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride.

Molecular Properties

Compound Name1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
PubChem CID21079115
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride
SMILESCc1sc(C)[n+](CC(=O)c2ccccc2)c1C.[Cl-]
InChIInChI=1S/C14H16NOS.ClH/c1-10-11(2)17-12(3)15(10)9-14(16)13-7-5-4-6-8-13;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyHKUKKLFXNPJIQS-UHFFFAOYSA-M
XLogP-0.15
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
The IUPAC name of 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride (CID 21079115) is 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride.
What is the SMILES notation for 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
The canonical SMILES for 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride is Cc1sc(C)[n+](CC(=O)c2ccccc2)c1C.[Cl-].
What is the InChIKey of 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
The InChIKey is HKUKKLFXNPJIQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16NOS.ClH/c1-10-11(2)17-12(3)15(10)9-14(16)13-7-5-4-6-8-13;/h4-8H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride?
1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride has a molecular weight of 281.81 g/mol, XLogP of -0.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone chloride is sourced from PubChem (CID 21079115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).