2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid

C49H42BBrCl4N6O6S2 — CID 167637506

IUPAC2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid
SMILESCC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.OB(O)c1ccccc1
InChIInChI=1S/C24H19Cl2N3O2S.C19H16BrCl2N3O2S.C6H7BO2/c1-13(2)21-20(15-8-9-18(25)19(26)11-15)28-24(32-21)29-22-17(23(30)31)10-16(12-27-22)14-6-4-3-5-7-14;1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,30,31)(H,27,28,29);4-9H,1-3H3,(H,23,24,25);1-5,8-9H
InChIKeyORLPISPPFOZBMP-UHFFFAOYSA-N
MW1107.57 g/mol
LogP14.04
Rot. Bonds12

About 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid

2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid (PubChem CID 167637506) has the molecular formula C49H42BBrCl4N6O6S2 and a molecular weight of 1107.57 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid
PubChem CID167637506
Molecular FormulaC49H42BBrCl4N6O6S2
Molecular Weight1107.57 g/mol
Exact Mass1104.06
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid
SMILESCC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.OB(O)c1ccccc1
InChIInChI=1S/C24H19Cl2N3O2S.C19H16BrCl2N3O2S.C6H7BO2/c1-13(2)21-20(15-8-9-18(25)19(26)11-15)28-24(32-21)29-22-17(23(30)31)10-16(12-27-22)14-6-4-3-5-7-14;1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,30,31)(H,27,28,29);4-9H,1-3H3,(H,23,24,25);1-5,8-9H
InChIKeyORLPISPPFOZBMP-UHFFFAOYSA-N
XLogP14.04
TPSA179.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.57
LogP ≤ 514.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid (CID 167637506) is 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid is CC(C)c1sc(Nc2ncc(-c3ccccc3)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.COC(=O)c1cc(Br)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C(C)C)s1.OB(O)c1ccccc1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?
The InChIKey is ORLPISPPFOZBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S.C19H16BrCl2N3O2S.C6H7BO2/c1-13(2)21-20(15-8-9-18(25)19(26)11-15)28-24(32-21)29-22-17(23(30)31)10-16(12-27-22)14-6-4-3-5-7-14;1-9(2)16-15(10-4-5-13(21)14(22)6-10)24-19(28-16)25-17-12(18(26)27-3)7-11(20)8-23-17;8-7(9)6-4-2-1-3-5-6/h3-13H,1-2H3,(H,30,31)(H,27,28,29);4-9H,1-3H3,(H,23,24,25);1-5,8-9H.
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid?
2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid has a molecular weight of 1107.57 g/mol, XLogP of 14.04, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]-5-phenylpyridine-3-carboxylic acid;methyl 5-bromo-2-[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate;phenylboronic acid is sourced from PubChem (CID 167637506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).