4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid

C26H30B2N4O7S2 — CID 159977669

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.O=C(Nc1ccc(B(O)O)cc1)c1cscn1.O=C(O)c1cscn1
InChIInChI=1S/C12H18BNO2.C10H9BN2O3S.C4H3NO2S/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;14-10(9-5-17-6-12-9)13-8-3-1-7(2-4-8)11(15)16;6-4(7)3-1-8-2-5-3/h5-8H,14H2,1-4H3;1-6,15-16H,(H,13,14);1-2H,(H,6,7)
InChIKeyOFJAXVRTYJKHDL-UHFFFAOYSA-N
MW596.31 g/mol
LogP2.48
Rot. Bonds5

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid (PubChem CID 159977669) has the molecular formula C26H30B2N4O7S2 and a molecular weight of 596.31 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid
PubChem CID159977669
Molecular FormulaC26H30B2N4O7S2
Molecular Weight596.31 g/mol
Exact Mass596.17
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid
SMILESCC1(C)OB(c2ccc(N)cc2)OC1(C)C.O=C(Nc1ccc(B(O)O)cc1)c1cscn1.O=C(O)c1cscn1
InChIInChI=1S/C12H18BNO2.C10H9BN2O3S.C4H3NO2S/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;14-10(9-5-17-6-12-9)13-8-3-1-7(2-4-8)11(15)16;6-4(7)3-1-8-2-5-3/h5-8H,14H2,1-4H3;1-6,15-16H,(H,13,14);1-2H,(H,6,7)
InChIKeyOFJAXVRTYJKHDL-UHFFFAOYSA-N
XLogP2.48
TPSA177.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.31
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid (CID 159977669) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid is CC1(C)OB(c2ccc(N)cc2)OC1(C)C.O=C(Nc1ccc(B(O)O)cc1)c1cscn1.O=C(O)c1cscn1.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid?
The InChIKey is OFJAXVRTYJKHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO2.C10H9BN2O3S.C4H3NO2S/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;14-10(9-5-17-6-12-9)13-8-3-1-7(2-4-8)11(15)16;6-4(7)3-1-8-2-5-3/h5-8H,14H2,1-4H3;1-6,15-16H,(H,13,14);1-2H,(H,6,7).
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid has a molecular weight of 596.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;[4-(1,3-thiazole-4-carbonylamino)phenyl]boronic acid;1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 159977669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).