4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide

C31H35BrN2O3S — CID 16682164

IUPAC4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide
SMILESCC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-]
InChIInChI=1S/C31H34N2O3S.BrH/c1-30(2,3)24-16-22(17-25(27(24)34)31(4,5)6)26-19-37-29(32-23-10-8-7-9-11-23)33(26)18-20-12-14-21(15-13-20)28(35)36;/h7-17,19H,18H2,1-6H3,(H2,34,35,36);1H
InChIKeyYOITXZAAYFKPDM-UHFFFAOYSA-N
MW595.60 g/mol
LogP4.50
Rot. Bonds6

About 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide

4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide (PubChem CID 16682164) has the molecular formula C31H35BrN2O3S and a molecular weight of 595.60 g/mol. Its IUPAC name is 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide.

Molecular Properties

Compound Name4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide
PubChem CID16682164
Molecular FormulaC31H35BrN2O3S
Molecular Weight595.60 g/mol
Exact Mass594.16
IUPAC Name4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide
SMILESCC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-]
InChIInChI=1S/C31H34N2O3S.BrH/c1-30(2,3)24-16-22(17-25(27(24)34)31(4,5)6)26-19-37-29(32-23-10-8-7-9-11-23)33(26)18-20-12-14-21(15-13-20)28(35)36;/h7-17,19H,18H2,1-6H3,(H2,34,35,36);1H
InChIKeyYOITXZAAYFKPDM-UHFFFAOYSA-N
XLogP4.50
TPSA73.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.60
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide?
The IUPAC name of 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide (CID 16682164) is 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide.
What is the SMILES notation for 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide?
The canonical SMILES for 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide is CC(C)(C)c1cc(-c2csc(Nc3ccccc3)[n+]2Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1O.[Br-].
What is the InChIKey of 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide?
The InChIKey is YOITXZAAYFKPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S.BrH/c1-30(2,3)24-16-22(17-25(27(24)34)31(4,5)6)26-19-37-29(32-23-10-8-7-9-11-23)33(26)18-20-12-14-21(15-13-20)28(35)36;/h7-17,19H,18H2,1-6H3,(H2,34,35,36);1H.
What are the key properties of 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide?
4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide has a molecular weight of 595.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-anilino-4-(3,5-ditert-butyl-4-hydroxyphenyl)-1,3-thiazol-3-ium-3-yl]methyl]benzoic acid bromide is sourced from PubChem (CID 16682164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).