3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide

C23H21BrN2OS — CID 2833340

IUPAC3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCOc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H20N2OS.BrH/c1-26-21-14-12-19(13-15-21)22-17-27-23(24-20-10-6-3-7-11-20)25(22)16-18-8-4-2-5-9-18;/h2-15,17H,16H2,1H3;1H
InChIKeyRZGXFVYNHXHFMT-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.51
Rot. Bonds6

About 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide

3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 2833340) has the molecular formula C23H21BrN2OS and a molecular weight of 453.41 g/mol. Its IUPAC name is 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID2833340
Molecular FormulaC23H21BrN2OS
Molecular Weight453.41 g/mol
Exact Mass452.06
IUPAC Name3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESCOc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H20N2OS.BrH/c1-26-21-14-12-19(13-15-21)22-17-27-23(24-20-10-6-3-7-11-20)25(22)16-18-8-4-2-5-9-18;/h2-15,17H,16H2,1H3;1H
InChIKeyRZGXFVYNHXHFMT-UHFFFAOYSA-N
XLogP2.51
TPSA25.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_D(8)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide (CID 2833340) is 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide is COc1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is RZGXFVYNHXHFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS.BrH/c1-26-21-14-12-19(13-15-21)22-17-27-23(24-20-10-6-3-7-11-20)25(22)16-18-8-4-2-5-9-18;/h2-15,17H,16H2,1H3;1H.
What are the key properties of 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide?
3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 453.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 2833340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).