2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde

C44H34BBrF5N7O4S3 — CID 165055291

About 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde

2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde (PubChem CID 165055291) has the molecular formula C44H34BBrF5N7O4S3 and a molecular weight of 1006.71 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde
• PubChem CID: 165055291
• Molecular Formula: C44H34BBrF5N7O4S3
• Molecular Weight: 1006.71 g/mol
• Exact Mass: 1005.10
• IUPAC Name: 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde
• SMILES: CNc1cc(F)ccc1N.Cn1c(-c2csc(-c3ccccc3F)n2)nc2ccc(F)cc21.O=Cc1csc(-c2ccccc2F)n1.O=Cc1csc(Br)n1.OB(O)c1ccccc1F
• InChI: InChI=1S/C17H11F2N3S.C10H6FNOS.C7H9FN2.C6H6BFO2.C4H2BrNOS/c1-22-15-8-10(18)6-7-13(15)20-16(22)14-9-23-17(21-14)11-4-2-3-5-12(11)19;11-9-4-2-1-3-8(9)10-12-7(5-13)6-14-10;1-10-7-4-5(8)2-3-6(7)9;8-6-4-2-1-3-5(6)7(9)10;5-4-6-3(1-7)2-8-4/h2-9H,1H3;1-6H;2-4,10H,9H2,1H3;1-4,9-10H;1-2H
• InChIKey: QHVYBZONJIYNNP-UHFFFAOYSA-N
• XLogP: 10.08
• TPSA: 169.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.71
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde?

The IUPAC name of 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde (CID 165055291) is 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde.

What is the SMILES notation for 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde?

The canonical SMILES for 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde is CNc1cc(F)ccc1N.Cn1c(-c2csc(-c3ccccc3F)n2)nc2ccc(F)cc21.O=Cc1csc(-c2ccccc2F)n1.O=Cc1csc(Br)n1.OB(O)c1ccccc1F.

What is the InChIKey of 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde?

The InChIKey is QHVYBZONJIYNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2N3S.C10H6FNOS.C7H9FN2.C6H6BFO2.C4H2BrNOS/c1-22-15-8-10(18)6-7-13(15)20-16(22)14-9-23-17(21-14)11-4-2-3-5-12(11)19;11-9-4-2-1-3-8(9)10-12-7(5-13)6-14-10;1-10-7-4-5(8)2-3-6(7)9;8-6-4-2-1-3-5(6)7(9)10;5-4-6-3(1-7)2-8-4/h2-9H,1H3;1-6H;2-4,10H,9H2,1H3;1-4,9-10H;1-2H.

What are the key properties of 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde?

2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde has a molecular weight of 1006.71 g/mol, XLogP of 10.08, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,3-thiazole-4-carbaldehyde;4-fluoro-2-N-methylbenzene-1,2-diamine;4-(6-fluoro-1-methylbenzimidazol-2-yl)-2-(2-fluorophenyl)-1,3-thiazole;(2-fluorophenyl)boronic acid;2-(2-fluorophenyl)-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 165055291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).