2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde

C53H54BBrN8O4S3 — CID 159437686

IUPAC2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
SMILESCc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cs1.Cc1nc(-c2ccccc2C=O)cs1.Cc1nc(B2OC(C)(C)C(C)(C)O2)cs1.O=Cc1ccccc1Br
InChIInChI=1S/C25H24N6S.C11H9NOS.C10H16BNO2S.C7H5BrO/c1-15-29-21(14-32-15)18-7-5-6-8-19(18)23-30-20-11-16(17-12-27-24(26)28-13-17)9-10-22(20)31(23)25(2,3)4;1-8-12-11(7-14-8)10-5-3-2-4-9(10)6-13;1-7-12-8(6-15-7)11-13-9(2,3)10(4,5)14-11;8-7-4-2-1-3-6(7)5-9/h5-14H,1-4H3,(H2,26,27,28);2-7H,1H3;6H,1-5H3;1-5H
InChIKeyLRTYBXIKCZRNQA-UHFFFAOYSA-N
MW1053.98 g/mol
LogP12.87
Rot. Bonds7

About 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde

2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde (PubChem CID 159437686) has the molecular formula C53H54BBrN8O4S3 and a molecular weight of 1053.98 g/mol. Its IUPAC name is 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
PubChem CID159437686
Molecular FormulaC53H54BBrN8O4S3
Molecular Weight1053.98 g/mol
Exact Mass1052.27
IUPAC Name2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde
SMILESCc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cs1.Cc1nc(-c2ccccc2C=O)cs1.Cc1nc(B2OC(C)(C)C(C)(C)O2)cs1.O=Cc1ccccc1Br
InChIInChI=1S/C25H24N6S.C11H9NOS.C10H16BNO2S.C7H5BrO/c1-15-29-21(14-32-15)18-7-5-6-8-19(18)23-30-20-11-16(17-12-27-24(26)28-13-17)9-10-22(20)31(23)25(2,3)4;1-8-12-11(7-14-8)10-5-3-2-4-9(10)6-13;1-7-12-8(6-15-7)11-13-9(2,3)10(4,5)14-11;8-7-4-2-1-3-6(7)5-9/h5-14H,1-4H3,(H2,26,27,28);2-7H,1H3;6H,1-5H3;1-5H
InChIKeyLRTYBXIKCZRNQA-UHFFFAOYSA-N
XLogP12.87
TPSA160.89 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.98
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde?
The IUPAC name of 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde (CID 159437686) is 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde.
What is the SMILES notation for 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde?
The canonical SMILES for 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde is Cc1nc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cs1.Cc1nc(-c2ccccc2C=O)cs1.Cc1nc(B2OC(C)(C)C(C)(C)O2)cs1.O=Cc1ccccc1Br.
What is the InChIKey of 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde?
The InChIKey is LRTYBXIKCZRNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6S.C11H9NOS.C10H16BNO2S.C7H5BrO/c1-15-29-21(14-32-15)18-7-5-6-8-19(18)23-30-20-11-16(17-12-27-24(26)28-13-17)9-10-22(20)31(23)25(2,3)4;1-8-12-11(7-14-8)10-5-3-2-4-9(10)6-13;1-7-12-8(6-15-7)11-13-9(2,3)10(4,5)14-11;8-7-4-2-1-3-6(7)5-9/h5-14H,1-4H3,(H2,26,27,28);2-7H,1H3;6H,1-5H3;1-5H.
What are the key properties of 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde?
2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde has a molecular weight of 1053.98 g/mol, XLogP of 12.87, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(2-methyl-1,3-thiazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole;2-(2-methyl-1,3-thiazol-4-yl)benzaldehyde is sourced from PubChem (CID 159437686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).