4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium

C18H17BrNS+ — CID 3271056

IUPAC4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium
SMILESC[n+]1c(-c2ccc(Br)cc2)csc1CCc1ccccc1
InChIInChI=1S/C18H17BrNS/c1-20-17(15-8-10-16(19)11-9-15)13-21-18(20)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3/q+1
InChIKeyINKJHQYFIKWYNC-UHFFFAOYSA-N
MW359.31 g/mol
LogP4.79
Rot. Bonds4

About 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium

4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium (PubChem CID 3271056) has the molecular formula C18H17BrNS+ and a molecular weight of 359.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium
PubChem CID3271056
Molecular FormulaC18H17BrNS+
Molecular Weight359.31 g/mol
Exact Mass358.03
IUPAC Name4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium
SMILESC[n+]1c(-c2ccc(Br)cc2)csc1CCc1ccccc1
InChIInChI=1S/C18H17BrNS/c1-20-17(15-8-10-16(19)11-9-15)13-21-18(20)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3/q+1
InChIKeyINKJHQYFIKWYNC-UHFFFAOYSA-N
XLogP4.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 54.79
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

2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium
CID 2325320
4-(4-bromophenyl)-2-(2-phenylethyl)-1,3-thiazole
CID 79839439
1-bromo-4-[2-(4-bromophenyl)ethyl]benzene
CID 12594240
benzene;2-phenylethylbenzene
CID 18982764
1-methyl-2,6-bis(2-phenylethyl)pyridin-1-ium
CID 11178961
ethane;methane;2-phenylethylbenzene
CID 158652330
hafnium;2-phenylethylbenzene
CID 173109801
2-methyl-4-[4-(2-phenylethyl)phenyl]-1,3-thiazole
CID 174868608
4-(4-bromophenyl)-2-[methyl(3-phenylpropanoyl)amino]thiophene-3-carboxylic acid
CID 59536087
1-bromo-4-(3-phenylpropylsulfanyl)benzene
CID 68820454
1-bromo-4-phenylbenzene;N-methylmethanamine
CID 66862098
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium?
The IUPAC name of 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium (CID 3271056) is 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium.
What is the SMILES notation for 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium?
The canonical SMILES for 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium is C[n+]1c(-c2ccc(Br)cc2)csc1CCc1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium?
The InChIKey is INKJHQYFIKWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrNS/c1-20-17(15-8-10-16(19)11-9-15)13-21-18(20)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3/q+1.
What are the key properties of 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium?
4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium has a molecular weight of 359.31 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-methyl-2-(2-phenylethyl)-1,3-thiazol-3-ium is sourced from PubChem (CID 3271056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).