N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide

C18H17BrN2OS — CID 2833346

IUPACN-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide
SMILESCC(=O)Nc1scc(-c2ccccc2)[n+]1-c1ccc(C)cc1.[Br-]
InChIInChI=1S/C18H16N2OS.BrH/c1-13-8-10-16(11-9-13)20-17(15-6-4-3-5-7-15)12-22-18(20)19-14(2)21;/h3-12H,1-2H3;1H
InChIKeyQCTRHBFAYQUMGY-UHFFFAOYSA-N
MW389.32 g/mol
LogP0.96
Rot. Bonds3

About N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide

N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide (PubChem CID 2833346) has the molecular formula C18H17BrN2OS and a molecular weight of 389.32 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide
PubChem CID2833346
Molecular FormulaC18H17BrN2OS
Molecular Weight389.32 g/mol
Exact Mass388.02
IUPAC NameN-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide
SMILESCC(=O)Nc1scc(-c2ccccc2)[n+]1-c1ccc(C)cc1.[Br-]
InChIInChI=1S/C18H16N2OS.BrH/c1-13-8-10-16(11-9-13)20-17(15-6-4-3-5-7-15)12-22-18(20)19-14(2)21;/h3-12H,1-2H3;1H
InChIKeyQCTRHBFAYQUMGY-UHFFFAOYSA-N
XLogP0.96
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide?
The IUPAC name of N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide (CID 2833346) is N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide.
What is the SMILES notation for N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide?
The canonical SMILES for N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide is CC(=O)Nc1scc(-c2ccccc2)[n+]1-c1ccc(C)cc1.[Br-].
What is the InChIKey of N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide?
The InChIKey is QCTRHBFAYQUMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS.BrH/c1-13-8-10-16(11-9-13)20-17(15-6-4-3-5-7-15)12-22-18(20)19-14(2)21;/h3-12H,1-2H3;1H.
What are the key properties of N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide?
N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide has a molecular weight of 389.32 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)-4-phenyl-1,3-thiazol-3-ium-2-yl]acetamide bromide is sourced from PubChem (CID 2833346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).