5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

C46H48BBr2F2N9O7S2 — CID 158635510

About 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole

5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (PubChem CID 158635510) has the molecular formula C46H48BBr2F2N9O7S2 and a molecular weight of 1111.70 g/mol. Its IUPAC name is 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• PubChem CID: 158635510
• Molecular Formula: C46H48BBr2F2N9O7S2
• Molecular Weight: 1111.70 g/mol
• Exact Mass: 1109.15
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole
• SMILES: Cc1cc(F)c(C(=O)O)cc1Br.Cc1cnc(C(=O)O)cc1Br.Cc1ncc(-c2cc(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)c(F)cc2C)s1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C21H20FN7OS.C10H16BNO2S.C8H6BrFO2.C7H6BrNO2/c1-11(2)29-20(26-27-28-29)17-6-5-7-19(24-17)25-21(30)15-9-14(12(3)8-16(15)22)18-10-23-13(4)31-18;1-7-12-6-8(15-7)11-13-9(2,3)10(4,5)14-11;1-4-2-7(10)5(8(11)12)3-6(4)9;1-4-3-9-6(7(10)11)2-5(4)8/h5-11H,1-4H3,(H,24,25,30);6H,1-5H3;2-3H,1H3,(H,11,12);2-3H,1H3,(H,10,11)
• InChIKey: HZSKHTZHBWCHIO-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 217.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.70
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

The IUPAC name of 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole (CID 158635510) is 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole.

What is the SMILES notation for 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

The canonical SMILES for 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is Cc1cc(F)c(C(=O)O)cc1Br.Cc1cnc(C(=O)O)cc1Br.Cc1ncc(-c2cc(C(=O)Nc3cccc(-c4nnnn4C(C)C)n3)c(F)cc2C)s1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)s1.

What is the InChIKey of 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

The InChIKey is HZSKHTZHBWCHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7OS.C10H16BNO2S.C8H6BrFO2.C7H6BrNO2/c1-11(2)29-20(26-27-28-29)17-6-5-7-19(24-17)25-21(30)15-9-14(12(3)8-16(15)22)18-10-23-13(4)31-18;1-7-12-6-8(15-7)11-13-9(2,3)10(4,5)14-11;1-4-2-7(10)5(8(11)12)3-6(4)9;1-4-3-9-6(7(10)11)2-5(4)8/h5-11H,1-4H3,(H,24,25,30);6H,1-5H3;2-3H,1H3,(H,11,12);2-3H,1H3,(H,10,11).

What are the key properties of 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole?

5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole has a molecular weight of 1111.70 g/mol, XLogP of 10.64, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-fluoro-4-methylbenzoic acid;4-bromo-5-methylpyridine-2-carboxylic acid;2-fluoro-4-methyl-5-(2-methyl-1,3-thiazol-5-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-thiazole is sourced from PubChem (CID 158635510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).