methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid

C52H50BBrCl4N8O8S2 — CID 167578590

About methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid

methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid (PubChem CID 167578590) has the molecular formula C52H50BBrCl4N8O8S2 and a molecular weight of 1211.68 g/mol. Its IUPAC name is methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid.

Molecular Properties

• Compound Name: methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid
• PubChem CID: 167578590
• Molecular Formula: C52H50BBrCl4N8O8S2
• Molecular Weight: 1211.68 g/mol
• Exact Mass: 1208.12
• IUPAC Name: methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid
• SMILES: COC(=O)c1cc(-c2ccc[nH]c2=O)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1.O=c1[nH]cccc1B(O)O
• InChI: InChI=1S/C26H24Cl2N4O3S.C21H20BrCl2N3O2S.C5H6BNO3/c1-14(2)6-9-21-22(15-7-8-19(27)20(28)12-15)31-26(36-21)32-23-18(25(34)35-3)11-16(13-30-23)17-5-4-10-29-24(17)33;1-11(2)4-7-17-18(12-5-6-15(23)16(24)8-12)26-21(30-17)27-19-14(20(28)29-3)9-13(22)10-25-19;8-5-4(6(9)10)2-1-3-7-5/h4-5,7-8,10-14H,6,9H2,1-3H3,(H,29,33)(H,30,31,32);5-6,8-11H,4,7H2,1-3H3,(H,25,26,27);1-3,9-10H,(H,7,8)
• InChIKey: GWBPMPQZKFDEFK-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 234.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.68
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid?

The IUPAC name of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid (CID 167578590) is methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid.

What is the SMILES notation for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid?

The canonical SMILES for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid is COC(=O)c1cc(-c2ccc[nH]c2=O)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(CCC(C)C)s1.O=c1[nH]cccc1B(O)O.

What is the InChIKey of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid?

The InChIKey is GWBPMPQZKFDEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O3S.C21H20BrCl2N3O2S.C5H6BNO3/c1-14(2)6-9-21-22(15-7-8-19(27)20(28)12-15)31-26(36-21)32-23-18(25(34)35-3)11-16(13-30-23)17-5-4-10-29-24(17)33;1-11(2)4-7-17-18(12-5-6-15(23)16(24)8-12)26-21(30-17)27-19-14(20(28)29-3)9-13(22)10-25-19;8-5-4(6(9)10)2-1-3-7-5/h4-5,7-8,10-14H,6,9H2,1-3H3,(H,29,33)(H,30,31,32);5-6,8-11H,4,7H2,1-3H3,(H,25,26,27);1-3,9-10H,(H,7,8).

What are the key properties of methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid?

methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid has a molecular weight of 1211.68 g/mol, XLogP of 12.43, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;methyl 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(2-oxo-1H-pyridin-3-yl)pyridine-3-carboxylate;(2-oxo-1H-pyridin-3-yl)boronic acid is sourced from PubChem (CID 167578590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).