[carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium

C23H19N2O2S+ — CID 18359075

IUPAC[carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium
SMILESO=C(O)C(c1cscn1)[N+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2O2S/c26-23(27)22(21-16-28-17-24-21)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,22H/p+1
InChIKeyHJRZHEWGQHMDBT-UHFFFAOYSA-O
MW387.48 g/mol
LogP5.94
Rot. Bonds6

About [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium

[carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium (PubChem CID 18359075) has the molecular formula C23H19N2O2S+ and a molecular weight of 387.48 g/mol. Its IUPAC name is [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium.

Molecular Properties

Compound Name[carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium
PubChem CID18359075
Molecular FormulaC23H19N2O2S+
Molecular Weight387.48 g/mol
Exact Mass387.12
IUPAC Name[carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium
SMILESO=C(O)C(c1cscn1)[N+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18N2O2S/c26-23(27)22(21-16-28-17-24-21)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,22H/p+1
InChIKeyHJRZHEWGQHMDBT-UHFFFAOYSA-O
XLogP5.94
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium?
The IUPAC name of [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium (CID 18359075) is [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium.
What is the SMILES notation for [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium?
The canonical SMILES for [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium is O=C(O)C(c1cscn1)[N+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium?
The InChIKey is HJRZHEWGQHMDBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O2S/c26-23(27)22(21-16-28-17-24-21)25(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17,22H/p+1.
What are the key properties of [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium?
[carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium has a molecular weight of 387.48 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [carboxy(1,3-thiazol-4-yl)methyl]-triphenylazanium is sourced from PubChem (CID 18359075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).