(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone

C22H18BrN2OS+ — CID 4120136

IUPAC(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone
SMILESNC1=[N+](c2ccccc2)C(Br)(c2ccccc2)C(C(=O)c2ccccc2)S1
InChIInChI=1S/C22H17BrN2OS/c23-22(17-12-6-2-7-13-17)20(19(26)16-10-4-1-5-11-16)27-21(24)25(22)18-14-8-3-9-15-18/h1-15,20,24H/p+1
InChIKeyAHUSPTPILYVXOB-UHFFFAOYSA-O
MW438.37 g/mol
LogP4.89
Rot. Bonds4

About (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone

(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone (PubChem CID 4120136) has the molecular formula C22H18BrN2OS+ and a molecular weight of 438.37 g/mol. Its IUPAC name is (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone
PubChem CID4120136
Molecular FormulaC22H18BrN2OS+
Molecular Weight438.37 g/mol
Exact Mass437.03
IUPAC Name(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone
SMILESNC1=[N+](c2ccccc2)C(Br)(c2ccccc2)C(C(=O)c2ccccc2)S1
InChIInChI=1S/C22H17BrN2OS/c23-22(17-12-6-2-7-13-17)20(19(26)16-10-4-1-5-11-16)27-21(24)25(22)18-14-8-3-9-15-18/h1-15,20,24H/p+1
InChIKeyAHUSPTPILYVXOB-UHFFFAOYSA-O
XLogP4.89
TPSA46.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone?
The IUPAC name of (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone (CID 4120136) is (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone.
What is the SMILES notation for (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone?
The canonical SMILES for (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone is NC1=[N+](c2ccccc2)C(Br)(c2ccccc2)C(C(=O)c2ccccc2)S1.
What is the InChIKey of (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone?
The InChIKey is AHUSPTPILYVXOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17BrN2OS/c23-22(17-12-6-2-7-13-17)20(19(26)16-10-4-1-5-11-16)27-21(24)25(22)18-14-8-3-9-15-18/h1-15,20,24H/p+1.
What are the key properties of (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone?
(2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone has a molecular weight of 438.37 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromo-3,4-diphenyl-5H-1,3-thiazol-3-ium-5-yl)-phenylmethanone is sourced from PubChem (CID 4120136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).