3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium

C18H18NS+ — CID 54222066

IUPAC3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
SMILESCC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1C
InChIInChI=1S/C18H18NS/c1-3-19-14(2)20-13-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1
InChIKeyQDHIKKVATUDQEU-UHFFFAOYSA-N
MW280.42 g/mol
LogP4.70
Rot. Bonds3

About 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium

3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium (PubChem CID 54222066) has the molecular formula C18H18NS+ and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
PubChem CID54222066
Molecular FormulaC18H18NS+
Molecular Weight280.42 g/mol
Exact Mass280.12
IUPAC Name3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium
SMILESCC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1C
InChIInChI=1S/C18H18NS/c1-3-19-14(2)20-13-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1
InChIKeyQDHIKKVATUDQEU-UHFFFAOYSA-N
XLogP4.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-4-phenyl-N-(2,4,6-trimethylphenyl)-1,3-thiazol-3-ium-2-amine bromide
CID 45125483
3-ethyl-4-(4-methylphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
CID 45125449
3-ethyl-4-(4-phenylphenyl)-2-[2-(4-pyrrolidin-1-ylphenyl)ethenyl]-1,3-thiazol-3-ium iodide
CID 3050424
7-ethyl-5-methyl-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-4-ium iodide
CID 21205356
3-ethyl-2-methyl-5-phenylthieno[2,3-d][1,3]thiazol-3-ium iodide
CID 13216392
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
1,1'-biphenyl;toluene
CID 18366440
2,6-dimethyl-4-phenyl-1-propylpyridin-1-ium
CID 15193545
3-hydroxy-4-phenyl-1,3-thiazol-3-ium-2-amine
CID 90707701
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium?
The IUPAC name of 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium (CID 54222066) is 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium?
The canonical SMILES for 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium is CC[n+]1c(-c2ccc(-c3ccccc3)cc2)csc1C.
What is the InChIKey of 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium?
The InChIKey is QDHIKKVATUDQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NS/c1-3-19-14(2)20-13-18(19)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium?
3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium has a molecular weight of 280.42 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-4-(4-phenylphenyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 54222066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).