3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium

C18H18NS+ — CID 2783627

IUPAC3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium
SMILESCC[n+]1c(C)sc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H18NS/c1-3-19-14(2)20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3/q+1
InChIKeyAOPAXABZDNKENE-UHFFFAOYSA-N
MW280.42 g/mol
LogP4.70
Rot. Bonds3

About 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium

3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium (PubChem CID 2783627) has the molecular formula C18H18NS+ and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium
PubChem CID2783627
Molecular FormulaC18H18NS+
Molecular Weight280.42 g/mol
Exact Mass280.12
IUPAC Name3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium
SMILESCC[n+]1c(C)sc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H18NS/c1-3-19-14(2)20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3/q+1
InChIKeyAOPAXABZDNKENE-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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium?
The IUPAC name of 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium (CID 2783627) is 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium.
What is the SMILES notation for 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium?
The canonical SMILES for 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium is CC[n+]1c(C)sc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium?
The InChIKey is AOPAXABZDNKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NS/c1-3-19-14(2)20-18(16-12-8-5-9-13-16)17(19)15-10-6-4-7-11-15/h4-13H,3H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-methyl-4,5-diphenyl-1,3-thiazol-3-ium?
3-ethyl-2-methyl-4,5-diphenyl-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-4,5-diphenyl-1,3-thiazol-3-ium is sourced from PubChem (CID 2783627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).