4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide

C23H19BrN2O2S — CID 12004436

IUPAC4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide
SMILESO=C(O)c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H18N2O2S.BrH/c26-22(27)19-13-11-17(12-14-19)15-25-21(18-7-3-1-4-8-18)16-28-23(25)24-20-9-5-2-6-10-20;/h1-14,16H,15H2,(H,26,27);1H
InChIKeyHETNHCAMVFRRBP-UHFFFAOYSA-N
MW467.39 g/mol
LogP2.20
Rot. Bonds6

About 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide

4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide (PubChem CID 12004436) has the molecular formula C23H19BrN2O2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide.

Molecular Properties

Compound Name4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide
PubChem CID12004436
Molecular FormulaC23H19BrN2O2S
Molecular Weight467.39 g/mol
Exact Mass466.04
IUPAC Name4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide
SMILESO=C(O)c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H18N2O2S.BrH/c26-22(27)19-13-11-17(12-14-19)15-25-21(18-7-3-1-4-8-18)16-28-23(25)24-20-9-5-2-6-10-20;/h1-14,16H,15H2,(H,26,27);1H
InChIKeyHETNHCAMVFRRBP-UHFFFAOYSA-N
XLogP2.20
TPSA53.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
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 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide?
The IUPAC name of 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide (CID 12004436) is 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide.
What is the SMILES notation for 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide?
The canonical SMILES for 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide is O=C(O)c1ccc(C[n+]2c(-c3ccccc3)csc2Nc2ccccc2)cc1.[Br-].
What is the InChIKey of 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide?
The InChIKey is HETNHCAMVFRRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S.BrH/c26-22(27)19-13-11-17(12-14-19)15-25-21(18-7-3-1-4-8-18)16-28-23(25)24-20-9-5-2-6-10-20;/h1-14,16H,15H2,(H,26,27);1H.
What are the key properties of 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide?
4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide has a molecular weight of 467.39 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-anilino-4-phenyl-1,3-thiazol-3-ium-3-yl)methyl]benzoic acid bromide is sourced from PubChem (CID 12004436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).