[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium

C22H15BrN2O3S — CID 144556951

IUPAC[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium
SMILESO=C(O)c1cc(-c2nc(-c3cccc(Br)c3)cs2)ccc1-c1ccccc1[NH2+][O-]
InChIInChI=1S/C22H15BrN2O3S/c23-15-5-3-4-13(10-15)20-12-29-21(24-20)14-8-9-16(18(11-14)22(26)27)17-6-1-2-7-19(17)25-28/h1-12H,25H2,(H,26,27)
InChIKeyGFKAFSANQXDZGH-UHFFFAOYSA-N
MW467.34 g/mol
LogP5.30
Rot. Bonds5

About [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium

[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium (PubChem CID 144556951) has the molecular formula C22H15BrN2O3S and a molecular weight of 467.34 g/mol. Its IUPAC name is [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium.

Molecular Properties

Compound Name[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium
PubChem CID144556951
Molecular FormulaC22H15BrN2O3S
Molecular Weight467.34 g/mol
Exact Mass466.00
IUPAC Name[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium
SMILESO=C(O)c1cc(-c2nc(-c3cccc(Br)c3)cs2)ccc1-c1ccccc1[NH2+][O-]
InChIInChI=1S/C22H15BrN2O3S/c23-15-5-3-4-13(10-15)20-12-29-21(24-20)14-8-9-16(18(11-14)22(26)27)17-6-1-2-7-19(17)25-28/h1-12H,25H2,(H,26,27)
InChIKeyGFKAFSANQXDZGH-UHFFFAOYSA-N
XLogP5.30
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-carboxy-4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556950
2-(2-methylphenyl)-5-(4-phenyl-1,3-thiazol-2-yl)benzoic acid
CID 89470594
4-(3-bromophenyl)-2-(4-bromophenyl)-1,3-thiazole
CID 78907524
5-[4-(3-cyanophenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
CID 89470545
2-(3-acetylphenyl)-5-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 86679858
[2-[2-carboxy-4-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]phenyl]phenyl]-methoxyazanium
CID 144556976
2-methoxy-5-(2-phenyl-1,3-thiazol-4-yl)benzoic acid
CID 18707150
4-(3-bromophenyl)-2-(3-methylphenyl)-1,3-thiazole
CID 78913074
4-(3-bromophenyl)-2-(2-methylphenyl)-1,3-thiazole
CID 78908720
2-(3-bromophenyl)-4-(1H-pyrrol-2-yl)-1,3-thiazole
CID 78907588
5-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-(2-methylphenyl)benzoic acid
CID 89470635
2-chloro-4-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 118577090

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium?
The IUPAC name of [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium (CID 144556951) is [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium.
What is the SMILES notation for [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium?
The canonical SMILES for [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium is O=C(O)c1cc(-c2nc(-c3cccc(Br)c3)cs2)ccc1-c1ccccc1[NH2+][O-].
What is the InChIKey of [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium?
The InChIKey is GFKAFSANQXDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O3S/c23-15-5-3-4-13(10-15)20-12-29-21(24-20)14-8-9-16(18(11-14)22(26)27)17-6-1-2-7-19(17)25-28/h1-12H,25H2,(H,26,27).
What are the key properties of [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium?
[2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium has a molecular weight of 467.34 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-carboxyphenyl]phenyl]-oxidoazanium is sourced from PubChem (CID 144556951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).