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

C17H15BrNS+ — CID 2325320

IUPAC2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium
SMILESC[n+]1c(-c2ccc(Br)cc2)csc1Cc1ccccc1
InChIInChI=1S/C17H15BrNS/c1-19-16(14-7-9-15(18)10-8-14)12-20-17(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/q+1
InChIKeySFTXOWJEPMHRGB-UHFFFAOYSA-N
MW345.29 g/mol
LogP4.59
Rot. Bonds3

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

2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium (PubChem CID 2325320) has the molecular formula C17H15BrNS+ and a molecular weight of 345.29 g/mol. Its IUPAC name is 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium
PubChem CID2325320
Molecular FormulaC17H15BrNS+
Molecular Weight345.29 g/mol
Exact Mass344.01
IUPAC Name2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium
SMILESC[n+]1c(-c2ccc(Br)cc2)csc1Cc1ccccc1
InChIInChI=1S/C17H15BrNS/c1-19-16(14-7-9-15(18)10-8-14)12-20-17(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/q+1
InChIKeySFTXOWJEPMHRGB-UHFFFAOYSA-N
XLogP4.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 54.59
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 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium?
The IUPAC name of 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium (CID 2325320) is 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium is C[n+]1c(-c2ccc(Br)cc2)csc1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium?
The InChIKey is SFTXOWJEPMHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrNS/c1-19-16(14-7-9-15(18)10-8-14)12-20-17(19)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/q+1.
What are the key properties of 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium?
2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium has a molecular weight of 345.29 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-bromophenyl)-3-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 2325320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).