1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone

C13H14NOS+ — CID 15444816

IUPAC1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone
SMILESCc1csc(C(=O)Cc2ccccc2)[n+]1C
InChIInChI=1S/C13H14NOS/c1-10-9-16-13(14(10)2)12(15)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/q+1
InChIKeyIXVCXNSFCHNVNP-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.31
Rot. Bonds3

About 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone

1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone (PubChem CID 15444816) has the molecular formula C13H14NOS+ and a molecular weight of 232.33 g/mol. Its IUPAC name is 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone
PubChem CID15444816
Molecular FormulaC13H14NOS+
Molecular Weight232.33 g/mol
Exact Mass232.08
IUPAC Name1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone
SMILESCc1csc(C(=O)Cc2ccccc2)[n+]1C
InChIInChI=1S/C13H14NOS/c1-10-9-16-13(14(10)2)12(15)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/q+1
InChIKeyIXVCXNSFCHNVNP-UHFFFAOYSA-N
XLogP2.31
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.31
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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Related Compounds

1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
1-(4-methoxythiophen-2-yl)-2-phenylethanone
CID 81123035
1-(2,3-difluoro-4-methylphenyl)-2-phenylethanone
CID 107512541
1-(3,4-dibromothiophen-2-yl)-2-phenylethanone
CID 79602437
1-(5-methylfuran-2-yl)-2-phenylethanone
CID 4610358
benzene;1-phenylpropan-2-one
CID 21430852
1-(3,5-dimethyl-1,2-thiazol-4-yl)-2-phenylethanone
CID 14042844
1-[4-methyl-2-(2-phenylacetyl)phenyl]-2-phenylethanone
CID 141249588
1-(4-iodophenyl)-2-phenylethanone
CID 24723884
CID 140615656
CID 140615656
1,3-diphenyl(213C)propan-2-one
CID 100945080
1-(5-methylthiophen-3-yl)-3-phenylpropan-1-one
CID 58514679

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone?
The IUPAC name of 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone (CID 15444816) is 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone.
What is the SMILES notation for 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone?
The canonical SMILES for 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone is Cc1csc(C(=O)Cc2ccccc2)[n+]1C.
What is the InChIKey of 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone?
The InChIKey is IXVCXNSFCHNVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NOS/c1-10-9-16-13(14(10)2)12(15)8-11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3/q+1.
What are the key properties of 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone?
1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone has a molecular weight of 232.33 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-1,3-thiazol-3-ium-2-yl)-2-phenylethanone is sourced from PubChem (CID 15444816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).